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Cu2PSe3

Alexandria ALEX

Alex-ID: agm005753702 · Space group: Imm2 (#44)

Basic Information

Formula
Cu2PSe3
Alex-ID
agm005753702
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
127.86
ų
Cell a
4.2941
Å
Cell b
5.1972
Å
Cell c
6.6474
Å
α angle
113.01
°
β angle
108.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2PSe3
Cu
2.00 · 33.3%
P
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-24.6515
eV
Raw total energy
-24.6515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

Cu3PSe4 PSe

Computed at

2023-08-24 08:47:05.746342

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: agm005753702).

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 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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