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Cs2Cu2AsSe4

Alexandria ALEX

Alex-ID: agm004569375 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2Cu2AsSe4
Alex-ID
agm004569375
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.15
ų
Cell a
4.9515
Å
Cell b
7.3355
Å
Cell c
9.1098
Å
α angle
94.27
°
β angle
105.67
°
γ angle
112.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cu2AsSe4
Cs
2.00 · 22.2%
Cu
2.00 · 22.2%
As
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.4219
eV/atom
Corrected total energy
-32.4414
eV
Raw total energy
-32.4414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_248_spg2

Decomposition

CsCu3Se2 Cs(CuSe)3 Cs3Cu(AsSe2)4 Cs3AsSe3

Computed at

2022-06-19 13:10:27.080168

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: agm004569375).

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 agm004569375
data_agm004569375
_cell_length_a     4.95148
_cell_length_b     7.33548
_cell_length_c     9.10982
_cell_angle_alpha  94.27389
_cell_angle_beta   105.67317
_cell_angle_gamma  112.59212
_cell_volume       288.15446
_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 0.27652 0.71779 0.37499 1.00000
  Cs2 Cs 0.72348 0.28221 0.62501 1.00000
  Cu1 Cu 0.63013 0.17480 0.09366 1.00000
  Cu2 Cu 0.36987 0.82520 0.90634 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.59795 0.66818 0.07949 1.00000
  Se2 Se 0.01567 0.86586 0.70749 1.00000
  Se3 Se 0.40205 0.33182 0.92051 1.00000
  Se4 Se 0.98433 0.13414 0.29251 1.00000
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