TmMg2(H4Au)3
Alexandria ALEXAlex-ID: agm006637745 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_564_spg1
TmH3 MgH6 MgAu3 H6Au
2024-10-21 18:49:18.326339
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006637745).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm006637745
data_agm006637745
_cell_length_a 6.17184
_cell_length_b 5.97251
_cell_length_c 6.20200
_cell_angle_alpha 114.08776
_cell_angle_beta 72.34319
_cell_angle_gamma 109.50562
_cell_volume 192.98685
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm1 Tm 0.97966 0.00554 0.00981 1.00000
Mg1 Mg 0.52851 0.21244 0.14766 1.00000
Mg2 Mg 0.45921 0.67559 0.76464 1.00000
H1 H 0.00957 0.73995 0.57493 1.00000
H2 H 0.25818 0.39978 0.07431 1.00000
H3 H 0.94774 0.77184 0.24783 1.00000
H4 H 0.47978 0.54844 0.42761 1.00000
H5 H 0.71753 0.98051 0.84115 1.00000
H6 H 0.32784 0.98247 0.92453 1.00000
H7 H 0.13032 0.21296 0.36630 1.00000
H8 H 0.61971 0.96503 0.28341 1.00000
H9 H 0.20343 0.16613 0.70913 1.00000
H10 H 0.58659 0.33011 0.63721 1.00000
H11 H 0.06952 0.59514 0.87181 1.00000
H12 H 0.83168 0.30755 0.19259 1.00000
Au1 Au 0.07208 0.97923 0.47561 1.00000
Au2 Au 0.82925 0.45605 0.74771 1.00000
Au3 Au 0.44939 0.67126 0.20375 1.00000
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