Cu4BiSe4I
Alexandria ALEXAlex-ID: agm005223496 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4_110_spg62
Cu3Se2 CuSe BiSeI
2024-10-19 23:49:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223496).
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 agm005223496
data_agm005223496
_cell_length_a 4.13117
_cell_length_b 9.78694
_cell_length_c 23.34604
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 943.91503
_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 0.75000 0.35217 0.90217 1.00000
Cu2 Cu 0.75000 0.85217 0.59783 1.00000
Cu3 Cu 0.25000 0.64783 0.09783 1.00000
Cu4 Cu 0.25000 0.14783 0.40217 1.00000
Cu5 Cu 0.75000 0.45929 0.47021 1.00000
Cu6 Cu 0.75000 0.95929 0.02979 1.00000
Cu7 Cu 0.25000 0.54071 0.52979 1.00000
Cu8 Cu 0.25000 0.04071 0.97021 1.00000
Cu9 Cu 0.75000 0.34884 0.29506 1.00000
Cu10 Cu 0.75000 0.84884 0.20494 1.00000
Cu11 Cu 0.25000 0.65116 0.70494 1.00000
Cu12 Cu 0.25000 0.15116 0.79506 1.00000
Cu13 Cu 0.75000 0.48393 0.73831 1.00000
Cu14 Cu 0.75000 0.98393 0.76169 1.00000
Cu15 Cu 0.25000 0.51607 0.26169 1.00000
Cu16 Cu 0.25000 0.01607 0.23831 1.00000
Bi1 Bi 0.75000 0.27700 0.12622 1.00000
Bi2 Bi 0.75000 0.77700 0.37378 1.00000
Bi3 Bi 0.25000 0.72300 0.87378 1.00000
Bi4 Bi 0.25000 0.22300 0.62622 1.00000
Se1 Se 0.75000 0.04164 0.66005 1.00000
Se2 Se 0.75000 0.54164 0.83995 1.00000
Se3 Se 0.25000 0.95836 0.33995 1.00000
Se4 Se 0.25000 0.45836 0.16005 1.00000
Se5 Se 0.75000 0.15611 0.23095 1.00000
Se6 Se 0.75000 0.65611 0.26905 1.00000
Se7 Se 0.25000 0.84389 0.76905 1.00000
Se8 Se 0.25000 0.34389 0.73095 1.00000
Se9 Se 0.75000 0.45889 0.57796 1.00000
Se10 Se 0.75000 0.95889 0.92204 1.00000
Se11 Se 0.25000 0.54111 0.42204 1.00000
Se12 Se 0.25000 0.04111 0.07796 1.00000
Se13 Se 0.75000 0.14257 0.84489 1.00000
Se14 Se 0.75000 0.64257 0.65511 1.00000
Se15 Se 0.25000 0.85743 0.15511 1.00000
Se16 Se 0.25000 0.35743 0.34489 1.00000
I1 I 0.75000 0.18489 0.47209 1.00000
I2 I 0.75000 0.68489 0.02791 1.00000
I3 I 0.25000 0.81511 0.52791 1.00000
I4 I 0.25000 0.31511 0.97209 1.00000
