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CuPSe3

Alexandria ALEX

Alex-ID: agm005803845 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CuPSe3
Alex-ID
agm005803845
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
242.32
ų
Cell a
6.2176
Å
Cell b
6.2176
Å
Cell c
8.0792
Å
α angle
67.37
°
β angle
67.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPSe3
Cu
2.00 · 20.0%
P
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.0586
eV/atom
Corrected total energy
-40.6694
eV
Raw total energy
-40.6694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1739
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC3_85_spg148

Decomposition

Cu2PSe4 PSe Se

Computed at

2023-07-08 01:55:38.934049

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: agm005803845).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005803845
data_agm005803845
_cell_length_a     6.21759
_cell_length_b     6.21759
_cell_length_c     8.07921
_cell_angle_alpha  67.36931
_cell_angle_beta   67.36930
_cell_angle_gamma  59.99999
_cell_volume       242.31982
_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 0.83317 0.83317 0.50048 1.00000
  Cu2 Cu 0.16683 0.16683 0.49952 1.00000
  P1 P 0.55158 0.55158 0.34527 1.00000
  P2 P 0.44842 0.44842 0.65473 1.00000
  Se1 Se 0.22929 0.92189 0.27253 1.00000
  Se2 Se 0.92189 0.57629 0.27253 1.00000
  Se3 Se 0.57629 0.22929 0.27253 1.00000
  Se4 Se 0.77071 0.07811 0.72747 1.00000
  Se5 Se 0.07811 0.42371 0.72747 1.00000
  Se6 Se 0.42371 0.77071 0.72747 1.00000
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