ThMg2FeH8
Alexandria ALEXAlex-ID: agm007434616 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_162_spg2
Mg2FeH6 ThH3 Fe Mg
2024-10-22 09:57:47.966156
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007434616).
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 agm007434616
data_agm007434616
_cell_length_a 4.40544
_cell_length_b 4.43195
_cell_length_c 5.77330
_cell_angle_alpha 107.38282
_cell_angle_beta 90.00370
_cell_angle_gamma 89.98952
_cell_volume 107.57394
_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 0.00000 0.50000 0.50000 1.00000
Mg1 Mg 0.50005 0.88804 0.20730 1.00000
Mg2 Mg 0.49995 0.11196 0.79270 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.00016 0.08114 0.72695 1.00000
H2 H 0.75823 0.27861 0.11459 1.00000
H3 H 0.75793 0.72192 0.88531 1.00000
H4 H 0.99984 0.91886 0.27305 1.00000
H5 H 0.24177 0.72139 0.88541 1.00000
H6 H 0.24207 0.27808 0.11469 1.00000
H7 H 0.49995 0.72252 0.48535 1.00000
H8 H 0.50005 0.27748 0.51465 1.00000
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