CuAs2H7
Alexandria ALEXAlex-ID: agm006198546 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_843_spg1
AsH9 AsH Cu
2024-01-01 15:49:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198546).
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 agm006198546
data_agm006198546
_cell_length_a 4.83508
_cell_length_b 4.63667
_cell_length_c 8.57814
_cell_angle_alpha 106.17872
_cell_angle_beta 66.89311
_cell_angle_gamma 122.74071
_cell_volume 148.23174
_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 0.00955 0.94202 0.38557 1.00000
H2 H 0.61238 0.80048 0.86952 1.00000
H3 H 0.49063 0.43002 0.64479 1.00000
H4 H 0.06382 0.07519 0.04908 1.00000
H5 H 0.47062 0.92667 0.38403 1.00000
H6 H 0.54915 0.31229 0.23217 1.00000
H7 H 0.07386 0.45555 0.86864 1.00000
As1 As 0.41035 0.72404 0.74381 1.00000
As2 As 0.32724 0.92727 0.25309 1.00000
Cu1 Cu 0.22479 0.46387 0.03747 1.00000
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