Ta2CuHPt
Alexandria ALEXAlex-ID: agm007201180 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_2137_spg11
TaPt TaH Cu
2024-03-26 11:29:00.027131
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007201180).
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 agm007201180
data_agm007201180
_cell_length_a 4.42398
_cell_length_b 5.47310
_cell_length_c 5.71026
_cell_angle_alpha 104.54724
_cell_angle_beta 90.50011
_cell_angle_gamma 91.95990
_cell_volume 133.72978
_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 0.72634 0.17936 0.42489 1.00000
Ta2 Ta 0.72596 0.17603 0.91965 1.00000
Ta3 Ta 0.27366 0.82064 0.57511 1.00000
Ta4 Ta 0.27404 0.82397 0.08035 1.00000
Cu1 Cu 0.25094 0.36981 0.21615 1.00000
Cu2 Cu 0.74906 0.63019 0.78385 1.00000
H1 H 0.00221 0.10127 0.15900 1.00000
H2 H 0.99779 0.89873 0.84100 1.00000
Pt1 Pt 0.23955 0.36024 0.71348 1.00000
Pt2 Pt 0.76045 0.63976 0.28652 1.00000
Get direct link