KMg2TaH8
Alexandria ALEXAlex-ID: agm007441503 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1107_spg5
K4Mg3H10 KTaH6 MgH2 TaH
2024-02-08 05:21:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007441503).
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 agm007441503
data_agm007441503
_cell_length_a 5.30182
_cell_length_b 4.96444
_cell_length_c 6.91398
_cell_angle_alpha 110.81942
_cell_angle_beta 98.55502
_cell_angle_gamma 117.92618
_cell_volume 138.91225
_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
K1 K 0.50000 0.00000 0.50000 1.00000
Mg1 Mg 0.29635 0.59799 0.89779 1.00000
Mg2 Mg 0.70365 0.40201 0.10221 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
H1 H 0.63339 0.52842 0.86511 1.00000
H2 H 0.02790 0.10295 0.75300 1.00000
H3 H 0.02850 0.68182 0.75255 1.00000
H4 H 0.36661 0.47158 0.13489 1.00000
H5 H 0.97150 0.31818 0.24745 1.00000
H6 H 0.97210 0.89705 0.24700 1.00000
H7 H 0.36648 0.02820 0.13446 1.00000
H8 H 0.63352 0.97180 0.86554 1.00000
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