Mg2TaNiH8
Alexandria ALEXAlex-ID: agm007444750 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_196_spg2
Mg(TaH4)2 Mg2NiH4 MgH6 Mg(NiH3)2
2024-08-08 00:21:12.440835
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007444750).
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 agm007444750
data_agm007444750
_cell_length_a 3.88887
_cell_length_b 5.30734
_cell_length_c 5.39989
_cell_angle_alpha 110.11345
_cell_angle_beta 90.07605
_cell_angle_gamma 111.44482
_cell_volume 96.37437
_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
Mg1 Mg 0.31889 0.63911 0.25387 1.00000
Mg2 Mg 0.68111 0.36089 0.74613 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
H1 H 0.59957 0.19868 0.04213 1.00000
H2 H 0.83721 0.15750 0.35326 1.00000
H3 H 0.85163 0.70580 0.15540 1.00000
H4 H 0.40043 0.80132 0.95787 1.00000
H5 H 0.14837 0.29420 0.84460 1.00000
H6 H 0.16279 0.84250 0.64674 1.00000
H7 H 0.67763 0.84920 0.64776 1.00000
H8 H 0.32237 0.15080 0.35224 1.00000
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