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CsCu2AsSe

Alexandria ALEX

Alex-ID: agm005010399 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsCu2AsSe
Alex-ID
agm005010399
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
270.39
ų
Cell a
4.2156
Å
Cell b
7.6178
Å
Cell c
8.5310
Å
α angle
99.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2AsSe
Cs
2.00 · 20.0%
Cu
4.00 · 40.0%
As
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.3034
eV/atom
Corrected total energy
-37.6672
eV
Raw total energy
-37.6672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
2.5059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

Cs3AsSe3 As Cu

Computed at

2022-08-04 06:03:39.557438

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: agm005010399).

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 agm005010399
data_agm005010399
_cell_length_a     4.21564
_cell_length_b     7.61782
_cell_length_c     8.53100
_cell_angle_alpha  99.26048
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.39332
_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 0.25000 0.06885 0.74993 1.00000
  Cs2 Cs 0.75000 0.93115 0.25007 1.00000
  Cu1 Cu 0.75000 0.44225 0.30814 1.00000
  Cu2 Cu 0.25000 0.55775 0.69186 1.00000
  Cu3 Cu 0.75000 0.53813 0.85967 1.00000
  Cu4 Cu 0.25000 0.46187 0.14033 1.00000
  As1 As 0.25000 0.59332 0.42343 1.00000
  As2 As 0.75000 0.40668 0.57657 1.00000
  Se1 Se 0.25000 0.70364 0.96255 1.00000
  Se2 Se 0.75000 0.29636 0.03745 1.00000
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