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CsCu2Se3

Alexandria ALEX

Alex-ID: agm005689569 · Space group: Cmcm (#63)

Basic Information

Formula
CsCu2Se3
Alex-ID
agm005689569
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
332.53
ų
Cell a
5.6355
Å
Cell b
7.3789
Å
Cell c
8.8067
Å
α angle
114.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2Se3
Cs
2.00 · 16.7%
Cu
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4342
eV/atom
Corrected total energy
-44.5069
eV
Raw total energy
-44.5069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
6.6130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_58_spg63

Decomposition

CsCuSe4 CsSe2 Cs(CuSe)3

Computed at

2023-08-17 13:31:08.997120

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: agm005689569).

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 agm005689569
data_agm005689569
_cell_length_a     5.63551
_cell_length_b     7.37894
_cell_length_c     8.80675
_cell_angle_alpha  114.76755
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.53385
_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 0.75000 0.27679 0.55358 1.00000
  Cs2 Cs 0.25000 0.72321 0.44642 1.00000
  Cu1 Cu 0.50000 0.18184 0.00000 1.00000
  Cu2 Cu 0.50000 0.81816 1.00000 1.00000
  Cu3 Cu 0.00000 0.81816 1.00000 1.00000
  Cu4 Cu 0.00000 0.18184 0.00000 1.00000
  Se1 Se 0.25000 0.56449 0.79804 1.00000
  Se2 Se 0.75000 0.43551 0.20196 1.00000
  Se3 Se 0.75000 0.76645 0.20196 1.00000
  Se4 Se 0.25000 0.23355 0.79804 1.00000
  Se5 Se 0.25000 0.09699 0.19398 1.00000
  Se6 Se 0.75000 0.90301 0.80602 1.00000
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