Cu3SeCl2
Alexandria ALEXAlex-ID: agm005753708 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_128_spg9
Cu3Cl4 Cu3Se2
2023-08-17 06:23:22.424678
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753708).
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 agm005753708
data_agm005753708
_cell_length_a 6.76276
_cell_length_b 6.76276
_cell_length_c 6.61000
_cell_angle_alpha 99.46528
_cell_angle_beta 99.46529
_cell_angle_gamma 119.74646
_cell_volume 247.98406
_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 0.04716 0.21071 0.38298 1.00000
Cu2 Cu 0.21071 0.04716 0.88298 1.00000
Cu3 Cu 0.88129 0.37902 0.89154 1.00000
Cu4 Cu 0.37902 0.88129 0.39154 1.00000
Cu5 Cu 0.56741 0.73990 0.88002 1.00000
Cu6 Cu 0.73990 0.56741 0.38002 1.00000
Se1 Se 0.09625 0.93127 0.50768 1.00000
Se2 Se 0.93127 0.09625 0.00768 1.00000
Cl1 Cl 0.59044 0.42818 0.00273 1.00000
Cl2 Cl 0.75853 0.26486 0.50633 1.00000
Cl3 Cl 0.42818 0.59044 0.50273 1.00000
Cl4 Cl 0.26486 0.75853 0.00633 1.00000
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