Cu4As2H
Alexandria ALEXAlex-ID: agm005994511 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_627_spg122
AsH Cu As
2023-07-10 13:30:13.843862
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994511).
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 agm005994511
data_agm005994511
_cell_length_a 6.27859
_cell_length_b 6.27966
_cell_length_c 6.27787
_cell_angle_alpha 116.17937
_cell_angle_beta 116.05803
_cell_angle_gamma 96.89277
_cell_volume 183.81098
_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
Cu1 Cu 0.09758 0.77110 0.79902 1.00000
Cu2 Cu 0.73927 0.36825 0.79573 1.00000
Cu3 Cu 0.97176 0.29845 0.20100 1.00000
Cu4 Cu 0.70317 0.90241 0.67547 1.00000
Cu5 Cu 0.22742 0.02834 0.32458 1.00000
Cu6 Cu 0.57281 0.94332 0.20386 1.00000
Cu7 Cu 0.05757 0.25940 0.63044 1.00000
Cu8 Cu 0.62911 0.42717 0.36988 1.00000
As1 As 0.26004 0.58769 0.14686 1.00000
As2 As 0.44057 0.11364 0.85336 1.00000
As3 As 0.88590 0.73946 0.32629 1.00000
As4 As 0.41330 0.55935 0.67364 1.00000
H1 H 0.75143 0.25118 0.49996 1.00000
H2 H 0.00007 0.00023 0.99991 1.00000
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