Cu2PSe3
Alexandria ALEXAlex-ID: agm005753702 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_174_spg44
Cu3PSe4 PSe
2023-08-24 08:47:05.746342
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753702).
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 agm005753702
data_agm005753702
_cell_length_a 4.29413
_cell_length_b 5.19717
_cell_length_c 6.64744
_cell_angle_alpha 113.01148
_cell_angle_beta 108.84394
_cell_angle_gamma 90.00000
_cell_volume 127.86467
_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 0.16456 0.89763 0.32913 1.00000
Cu2 Cu 0.83544 0.56851 0.67087 1.00000
P1 P 0.50000 0.24261 1.00000 1.00000
Se1 Se 0.00000 0.02952 0.00000 1.00000
Se2 Se 0.66186 0.66420 0.32373 1.00000
Se3 Se 0.33814 0.34047 0.67627 1.00000
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