ThMgH5
Alexandria ALEXAlex-ID: agm007354968 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_595_spg2
Th4H15 MgH2 Mg
2024-03-15 19:05:07.067293
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354968).
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 agm007354968
data_agm007354968
_cell_length_a 7.32948
_cell_length_b 7.32948
_cell_length_c 4.76458
_cell_angle_alpha 89.71014
_cell_angle_beta 89.71014
_cell_angle_gamma 147.44406
_cell_volume 137.71514
_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
Th1 Th 0.67082 0.32918 0.75000 1.00000
Th2 Th 0.32918 0.67082 0.25000 1.00000
Mg1 Mg 0.93435 0.06565 0.75000 1.00000
Mg2 Mg 0.06565 0.93435 0.25000 1.00000
H1 H 0.78072 0.70633 0.58393 1.00000
H2 H 0.81258 0.18445 0.48878 1.00000
H3 H 0.64357 0.35643 0.25000 1.00000
H4 H 0.81555 0.18742 0.01122 1.00000
H5 H 0.70633 0.78072 0.08393 1.00000
H6 H 0.29367 0.21928 0.91607 1.00000
H7 H 0.18445 0.81258 0.98878 1.00000
H8 H 0.35643 0.64357 0.75000 1.00000
H9 H 0.18742 0.81555 0.51122 1.00000
H10 H 0.21928 0.29367 0.41607 1.00000
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