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Cs2CuSe8

Alexandria ALEX

Alex-ID: agm005964545 · Space group: C2/m (#12)

Basic Information

Formula
Cs2CuSe8
Alex-ID
agm005964545
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.97
ų
Cell a
9.2994
Å
Cell b
12.3988
Å
Cell c
12.3988
Å
α angle
33.29
°
β angle
31.23
°
γ angle
31.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuSe8
Cs
2.00 · 18.2%
Se
8.00 · 72.7%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.3319
eV/atom
Corrected total energy
-37.4490
eV
Raw total energy
-37.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1596_spg12

Decomposition

CsCuSe4 CsSe4

Computed at

2023-10-14 02:05:37.300111

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: agm005964545).

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 agm005964545
data_agm005964545
_cell_length_a     9.29943
_cell_length_b     12.39882
_cell_length_c     12.39881
_cell_angle_alpha  33.28947
_cell_angle_beta   31.23188
_cell_angle_gamma  31.23186
_cell_volume       353.96662
_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
  Cs1 Cs 0.00063 0.31079 0.31079 1.00000
  Cs2 Cs 0.99937 0.68921 0.68921 1.00000
  Se1 Se 0.74829 0.27227 0.78248 1.00000
  Se2 Se 0.25171 0.21752 0.72773 1.00000
  Se3 Se 0.01714 0.14436 0.14436 1.00000
  Se4 Se 0.98286 0.85564 0.85564 1.00000
  Se5 Se 0.74829 0.78248 0.27227 1.00000
  Se6 Se 0.25171 0.72773 0.21752 1.00000
  Se7 Se 0.44293 0.33984 0.33984 1.00000
  Se8 Se 0.55707 0.66016 0.66016 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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