Navigation

HEAS Data Platform · Materials Science Database

Cs3(CdSe2)2

Alexandria ALEX

Alex-ID: agm005647342 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(CdSe2)2
Alex-ID
agm005647342
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.05
ų
Cell a
4.6760
Å
Cell b
8.4363
Å
Cell c
9.7546
Å
α angle
114.41
°
β angle
103.87
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(CdSe2)2
Cs
3.00 · 33.3%
Cd
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.8595
eV/atom
Corrected total energy
-26.1146
eV
Raw total energy
-26.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
1.9889
Total magnetisation
0.9601
μB

Additional Information

Prototype ID

A2B3C4_599_spg12

Decomposition

Cs2Se3 Cs2Cd3Se4 Cs2CdSe2

Computed at

2023-06-28 06:32:52.728443

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: agm005647342).

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 agm005647342
data_agm005647342
_cell_length_a     4.67596
_cell_length_b     8.43632
_cell_length_c     9.75465
_cell_angle_alpha  114.40974
_cell_angle_beta   103.87049
_cell_angle_gamma  89.99307
_cell_volume       338.04943
_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 0.13292 0.54107 0.26609 1.00000
  Cs2 Cs 0.86708 0.45893 0.73391 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.67008 0.95124 0.34039 1.00000
  Cd2 Cd 0.32992 0.04876 0.65961 1.00000
  Se1 Se 0.52503 0.69949 0.04999 1.00000
  Se2 Se 0.20993 0.15228 0.42013 1.00000
  Se3 Se 0.47497 0.30051 0.95001 1.00000
  Se4 Se 0.79007 0.84772 0.57987 1.00000
Get direct link