Ta5VH6
Alexandria ALEXAlex-ID: agm006136116 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_30_spg12
Ta3H2 VH2 TaH
2023-07-11 09:40:37.087012
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136116).
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 agm006136116
data_agm006136116
_cell_length_a 5.48369
_cell_length_b 5.51052
_cell_length_c 5.13882
_cell_angle_alpha 57.57735
_cell_angle_beta 76.00681
_cell_angle_gamma 63.19364
_cell_volume 116.99213
_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
Ta1 Ta 0.50000 0.16517 0.66967 1.00000
Ta2 Ta 1.00000 0.66681 0.66639 1.00000
Ta3 Ta 0.00000 0.33319 0.33361 1.00000
Ta4 Ta 0.50000 0.50000 0.00000 1.00000
Ta5 Ta 0.50000 0.83483 0.33033 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
H1 H 0.79612 0.79070 0.00001 1.00000
H2 H 0.73807 0.05884 0.31941 1.00000
H3 H 0.26193 0.62177 0.31940 1.00000
H4 H 0.26193 0.94116 0.68059 1.00000
H5 H 0.73807 0.37823 0.68060 1.00000
H6 H 0.20388 0.20930 0.99999 1.00000
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