Cu8As4Se
Alexandria ALEXAlex-ID: agm097869725 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1281_spg6
CuAsSe Cu As
2025-06-21 08:11:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097869725).
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 agm097869725
data_agm097869725
_cell_length_a 4.16933
_cell_length_b 7.09132
_cell_length_c 7.39989
_cell_angle_alpha 70.95827
_cell_angle_beta 91.68175
_cell_angle_gamma 89.57346
_cell_volume 206.69160
_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 0.46485 0.61816 0.94760 1.00000
Cu2 Cu 0.31728 0.39670 0.75078 1.00000
Cu3 Cu 0.26250 0.49934 0.31471 1.00000
Cu4 Cu 0.42164 0.75854 0.51858 1.00000
Cu5 Cu 0.46827 0.15743 0.56234 1.00000
Cu6 Cu 0.93033 0.68694 0.72660 1.00000
Cu7 Cu 0.95566 0.78175 0.03853 1.00000
Cu8 Cu 0.50693 0.22254 0.19255 1.00000
As1 As 0.97771 0.10310 0.76658 1.00000
As2 As 0.98960 0.41147 0.04281 1.00000
As3 As 0.77340 0.47605 0.51614 1.00000
As4 As 0.97263 0.01016 0.46235 1.00000
Se1 Se 0.45920 0.87783 0.16043 1.00000
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