TaH6W
Alexandria ALEXAlex-ID: agm089967955 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1873_spg1
TaH5 W H2
2025-05-27 05:16:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm089967955).
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 agm089967955
data_agm089967955
_cell_length_a 5.95628
_cell_length_b 6.08810
_cell_length_c 5.92280
_cell_angle_alpha 92.42771
_cell_angle_beta 88.18495
_cell_angle_gamma 87.08025
_cell_volume 214.18066
_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 0.23627 0.12984 0.31451 1.00000
Ta2 Ta 0.82382 0.78762 0.34916 1.00000
Ta3 Ta 0.87745 0.15926 0.73545 1.00000
Ta4 Ta 0.25261 0.78873 0.70176 1.00000
H1 H 0.45787 0.81953 0.95923 1.00000
H2 H 0.61830 0.41524 0.69020 1.00000
H3 H 0.21593 0.40923 0.10773 1.00000
H4 H 0.56849 0.55322 0.35041 1.00000
H5 H 0.91009 0.46639 0.69665 1.00000
H6 H 0.85483 0.47649 0.39581 1.00000
H7 H 0.28920 0.48415 0.63573 1.00000
H8 H 0.11812 0.64041 0.43247 1.00000
H9 H 0.57828 0.73917 0.60999 1.00000
H10 H 0.49588 0.90710 0.28960 1.00000
H11 H 0.48199 0.28221 0.42980 1.00000
H12 H 0.33823 0.07338 0.61024 1.00000
H13 H 0.04865 0.28929 0.52168 1.00000
H14 H 0.90095 0.83556 0.66663 1.00000
H15 H 0.08994 0.87341 0.18382 1.00000
H16 H 0.74303 0.08802 0.44982 1.00000
H17 H 0.10007 0.32779 0.85272 1.00000
H18 H 0.98628 0.20293 0.12223 1.00000
H19 H 0.86516 0.52638 0.09787 1.00000
H20 H 0.03720 0.67056 0.90711 1.00000
H21 H 0.57826 0.07509 0.76990 1.00000
H22 H 0.10013 0.00185 0.88282 1.00000
H23 H 0.47349 0.12652 0.07845 1.00000
H24 H 0.78107 0.91305 0.04089 1.00000
W1 W 0.73352 0.65770 0.85771 1.00000
W2 W 0.39483 0.31016 0.85135 1.00000
W3 W 0.34248 0.67329 0.19416 1.00000
W4 W 0.70759 0.29642 0.21410 1.00000
