Cu2AsH7
Alexandria ALEXAlex-ID: agm006198366 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_839_spg2
AsH9 AsH Cu
2024-02-07 10:58:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198366).
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 agm006198366
data_agm006198366
_cell_length_a 11.24943
_cell_length_b 3.31636
_cell_length_c 6.87008
_cell_angle_alpha 73.31236
_cell_angle_beta 29.76863
_cell_angle_gamma 79.04979
_cell_volume 120.94341
_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
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.37916 0.68774 0.23546 1.00000
H3 H 0.64254 0.72216 0.28801 1.00000
H4 H 0.35746 0.27784 0.71199 1.00000
H5 H 0.77480 0.89838 0.12960 1.00000
H6 H 0.22520 0.10162 0.87040 1.00000
H7 H 0.62084 0.31226 0.76454 1.00000
As1 As 0.00000 0.00000 1.00000 1.00000
Cu1 Cu 0.64713 0.82298 0.71858 1.00000
Cu2 Cu 0.35287 0.17702 0.28142 1.00000
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