Cu2P8Se3Cl2
Alexandria ALEXAlex-ID: agm009238745 · Space group: Pbcm (#57)
Basic Information
Formula
Cu2P8Se3Cl2
Alex-ID
agm009238745
Elements
4
Sites
60
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
1,591.62
ų
Cell a
8.8878
Å
Cell b
12.9492
Å
Cell c
13.8294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cu2P8Se3Cl2
Cu
8.00 · 13.3%
P
32.00 · 53.3%
Se
12.00 · 20.0%
Cl
8.00 · 13.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2888
eV/atom
Corrected total energy
-275.6435
eV
Raw total energy
-275.6435
eV
Electronic Structure
Indirect band gap
1.2997
eV
Direct band gap
1.3289
eV
DOS at Fermi level
-0.0067
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C3D8_17_spg57
Decomposition
Cu2P8Se3Cl2
Computed at
2024-09-22 02:12:40.353575
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009238745).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009238745
data_agm009238745
_cell_length_a 8.88781
_cell_length_b 12.94917
_cell_length_c 13.82941
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1591.62394
_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 0.30624 0.08066 0.75000 1.00000
Cu2 Cu 0.48959 0.62979 0.25000 1.00000
Cu3 Cu 0.30624 0.41934 0.25000 1.00000
Cu4 Cu 0.51041 0.12979 0.25000 1.00000
Cu5 Cu 0.48959 0.87021 0.75000 1.00000
Cu6 Cu 0.51041 0.37021 0.75000 1.00000
Cu7 Cu 0.69376 0.91934 0.25000 1.00000
Cu8 Cu 0.69376 0.58066 0.75000 1.00000
P1 P 0.56862 0.69840 0.11038 1.00000
P2 P 0.43138 0.19840 0.11038 1.00000
P3 P 0.73416 0.66807 0.61297 1.00000
P4 P 0.68065 0.57806 0.02223 1.00000
P5 P 0.04399 0.25563 0.07977 1.00000
P6 P 0.68065 0.92194 0.52223 1.00000
P7 P 0.04399 0.25563 0.42023 1.00000
P8 P 0.95601 0.75563 0.42023 1.00000
P9 P 0.04399 0.24437 0.92023 1.00000
P10 P 0.73416 0.66807 0.88703 1.00000
P11 P 0.43138 0.30160 0.88962 1.00000
P12 P 0.95601 0.74437 0.92023 1.00000
P13 P 0.26584 0.33193 0.11297 1.00000
P14 P 0.43138 0.19840 0.38962 1.00000
P15 P 0.31935 0.07806 0.47777 1.00000
P16 P 0.31935 0.42194 0.52223 1.00000
P17 P 0.26584 0.16807 0.61297 1.00000
P18 P 0.95601 0.75563 0.07977 1.00000
P19 P 0.56862 0.80160 0.88962 1.00000
P20 P 0.95601 0.74437 0.57977 1.00000
P21 P 0.26584 0.33193 0.38703 1.00000
P22 P 0.04399 0.24437 0.57977 1.00000
P23 P 0.56862 0.80160 0.61038 1.00000
P24 P 0.43138 0.30160 0.61038 1.00000
P25 P 0.68065 0.92194 0.97777 1.00000
P26 P 0.31935 0.07806 0.02223 1.00000
P27 P 0.73416 0.83193 0.11297 1.00000
P28 P 0.73416 0.83193 0.38703 1.00000
P29 P 0.68065 0.57806 0.47777 1.00000
P30 P 0.26584 0.16807 0.88703 1.00000
P31 P 0.56862 0.69840 0.38962 1.00000
P32 P 0.31935 0.42194 0.97777 1.00000
Se1 Se 0.90160 0.91395 0.89281 1.00000
Se2 Se 0.39294 0.75000 0.00000 1.00000
Se3 Se 0.09840 0.41395 0.60719 1.00000
Se4 Se 0.39294 0.75000 0.50000 1.00000
Se5 Se 0.09840 0.08605 0.10719 1.00000
Se6 Se 0.90160 0.58605 0.10719 1.00000
Se7 Se 0.90160 0.58605 0.39281 1.00000
Se8 Se 0.09840 0.41395 0.89281 1.00000
Se9 Se 0.60706 0.25000 0.00000 1.00000
Se10 Se 0.90160 0.91395 0.60719 1.00000
Se11 Se 0.09840 0.08605 0.39281 1.00000
Se12 Se 0.60706 0.25000 0.50000 1.00000
Cl1 Cl 0.76943 0.40660 0.75000 1.00000
Cl2 Cl 0.43046 0.95434 0.25000 1.00000
Cl3 Cl 0.43046 0.54566 0.75000 1.00000
Cl4 Cl 0.56954 0.45434 0.25000 1.00000
Cl5 Cl 0.56954 0.04566 0.75000 1.00000
Cl6 Cl 0.23057 0.59340 0.25000 1.00000
Cl7 Cl 0.23057 0.90660 0.75000 1.00000
Cl8 Cl 0.76943 0.09340 0.25000 1.00000
