TmMgH5
Alexandria ALEXAlex-ID: agm007354802 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_31_spg15
TmH3 MgH2
2024-02-08 20:14:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354802).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007354802
data_agm007354802
_cell_length_a 7.11794
_cell_length_b 7.11794
_cell_length_c 4.66244
_cell_angle_alpha 88.88550
_cell_angle_beta 88.88550
_cell_angle_gamma 148.73203
_cell_volume 122.28952
_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 0.32703 0.67297 0.75000 1.00000
Tm2 Tm 0.67297 0.32703 0.25000 1.00000
Mg1 Mg 0.06914 0.93086 0.75000 1.00000
Mg2 Mg 0.93086 0.06914 0.25000 1.00000
H1 H 0.70697 0.79714 0.61651 1.00000
H2 H 0.18403 0.79278 0.48833 1.00000
H3 H 0.36523 0.63477 0.25000 1.00000
H4 H 0.20722 0.81597 0.01167 1.00000
H5 H 0.79714 0.70697 0.11651 1.00000
H6 H 0.20286 0.29303 0.88349 1.00000
H7 H 0.79278 0.18403 0.98833 1.00000
H8 H 0.63477 0.36523 0.75000 1.00000
H9 H 0.81597 0.20722 0.51167 1.00000
H10 H 0.29303 0.20286 0.38349 1.00000
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