TaH4
Alexandria ALEXAlex-ID: agm073545195 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_2450_spg1
TaH5 TaH2
2025-05-26 23:24:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073545195).
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 agm073545195
data_agm073545195
_cell_length_a 3.37986
_cell_length_b 6.04404
_cell_length_c 5.30552
_cell_angle_alpha 63.63915
_cell_angle_beta 89.61265
_cell_angle_gamma 99.02433
_cell_volume 95.55111
_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 0.51929 0.96559 0.65749 1.00000
Ta2 Ta 0.64214 0.32031 0.97184 1.00000
Ta3 Ta 0.96141 0.79634 0.23355 1.00000
H1 H 0.37860 0.61162 0.81386 1.00000
H2 H 0.90657 0.50584 0.57803 1.00000
H3 H 0.96563 0.84482 0.55528 1.00000
H4 H 0.48912 0.26289 0.33921 1.00000
H5 H 0.02144 0.15637 0.54238 1.00000
H6 H 0.90062 0.51424 0.18077 1.00000
H7 H 0.49600 0.97703 0.26368 1.00000
H8 H 0.97144 0.83224 0.86836 1.00000
H9 H 0.39037 0.24867 0.70452 1.00000
H10 H 0.40989 0.63977 0.27940 1.00000
H11 H 0.10173 0.21441 0.13488 1.00000
H12 H 0.84575 0.10987 0.87676 1.00000
Get direct link