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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Mn–Mn bond lengths are 2.49 Å. All Mn–Ga bond lengths are 2.49 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Ga atoms. All Mn–Ga bond lengths are 2.88 Å. Ga is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with twelve equivalent MnMn8Ga4 cuboctahedra, edges with eight equivalent GaMn12 cuboctahedra, edges with sixteen MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with fourteen MnMn8Ga4 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.67 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.55 Å. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Ga atoms to form MnMn8Ga4 cuboctahedra that share corners with four equivalent MnMn8Ga4 cuboctahedra, corners with eight equivalent GaMn12 cuboctahedra, edges with twenty-four MnMn8Ga4 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga4 cuboctahedra. All Mn–Ga bond lengths are 2.67 Å. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with eight equivalent MnMn8Ga4 cuboctahedra, edges with eight equivalent GaMn12 cuboctahedra, edges with sixteen equivalent MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with fourteen MnMn8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with twelve equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn12 cuboctahedra, faces with two equivalent GaMn6Ga6 cuboctahedra, and faces with eighteen MnMn12 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.60 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with eighteen equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve MnMn12 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fourteen MnMn12 cuboctahedra. All Mn–Mn bond lengths are 2.60 Å. All Mn–Ga bond lengths are 2.60 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with twelve equivalent MnMn12 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve equivalent MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fourteen MnMn12 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with twelve equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. In the third Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the fourth Mn site, Mn is bonded to sixteen Mn atoms to form MnMn16 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with sixteen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with thirty-four MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–5.21 Å. In the fifth Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. All Mn–Ga bond lengths are 2.62 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve equivalent MnMn9Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Ga2CN by Materials Project

(Mn3Ga)4(C)2N2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, one methane molecule, and one Mn3Ga framework. In the Mn3Ga framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.36 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.34 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.35 Å. Ga is bonded to six Mn atoms to form corner-sharing GaMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Intrinsic topological Weyl phase transition induced by a magnetostructural transformation in a kagome magnet

Topological phase transitions provide a unique window into the interplay between structure, magnetism, and Weyl physics in magnetic Weyl semimetals. However, realizing an intrinsic Weyl phase transition between two distinct Weyl states near room temperature remains challenging. Here, we demonstrate that a magnetostructural transition effectively induces such a transition in the kagome magnet Mn3Ga. High-resolution neutron diffraction, magnetization characterizations and first-principles calculations reveal that Mn3Ga undergoes a chiral antiferromagnetic transition below 485 K, followed by a magnetostructural transition to a monoclinic structure with highly canted antiferromagnetic order near room temperature. These cooperative changes in lattice and magnetic symmetries reorganize Weyl nodes, driving a transition from a primary type-II Weyl state to a distinct Weyl state, accompanied by dramatic variations in the anomalous Hall effect and appearance of topological Hall effect. Our findings open a new pathway for discovering novel topological Weyl states and advancing potential spintronic applications.

Yang, Tsung-Han [ORNL] (ORCID:000000030186302X)↗
DOE OSTI2020

Materials Data on Mn3GaC by Materials Project

Mn3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Mn3Ga framework. In the Mn3Ga framework, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.31 Å. Ga is bonded to six equivalent Mn atoms to form corner-sharing GaMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗