Ta3CuH8
Alexandria ALEXAlex-ID: agm076236959 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_1080_spg8
CuH4 TaH2 Cu
2025-05-27 07:26:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076236959).
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 agm076236959
data_agm076236959
_cell_length_a 5.03396
_cell_length_b 4.23245
_cell_length_c 4.70926
_cell_angle_alpha 89.47594
_cell_angle_beta 105.43080
_cell_angle_gamma 94.19318
_cell_volume 96.45401
_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 0.43495 0.97541 0.53304 1.00000
Ta2 Ta 0.42730 0.48441 0.04220 1.00000
Ta3 Ta 0.02843 0.41901 0.42867 1.00000
Cu1 Cu 0.06484 0.96190 0.94248 1.00000
H1 H 0.67106 0.70007 0.37240 1.00000
H2 H 0.63706 0.81052 0.89680 1.00000
H3 H 0.04624 0.96455 0.37232 1.00000
H4 H 0.06069 0.56143 0.82214 1.00000
H5 H 0.62657 0.18337 0.28256 1.00000
H6 H 0.41471 0.42595 0.62291 1.00000
H7 H 0.81937 0.14155 0.67526 1.00000
H8 H 0.78481 0.40038 0.03577 1.00000
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