Navigation

HEAS Data Platform · Materials Science Database

Cs2AlSbSe4

Alexandria ALEX

Alex-ID: agm004766041 · Space group: Fddd (#70)

Basic Information

Formula
Cs2AlSbSe4
Alex-ID
agm004766041
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
645.42
ų
Cell a
6.6601
Å
Cell b
8.2015
Å
Cell c
13.3515
Å
α angle
84.19
°
β angle
75.56
°
γ angle
66.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AlSbSe4
Cs
4.00 · 25.0%
Al
2.00 · 12.5%
Sb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-0.8548
eV/atom
Corrected total energy
-60.7637
eV
Raw total energy
-60.7637
eV

Electronic Structure

Indirect band gap
1.3568
eV
Direct band gap
1.3656
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

CsSbSe2 CsAlSe2

Computed at

2022-07-12 10:16:41.483467

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: agm004766041).

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 agm004766041
data_agm004766041
_cell_length_a     6.66014
_cell_length_b     8.20153
_cell_length_c     13.35150
_cell_angle_alpha  84.18768
_cell_angle_beta   75.55709
_cell_angle_gamma  66.04430
_cell_volume       645.41779
_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 0.17960 0.00000 0.64080 1.00000
  Cs2 Cs 0.82040 0.00000 0.35920 1.00000
  Cs3 Cs 0.57040 0.50000 0.85920 1.00000
  Cs4 Cs 0.92960 0.50000 0.14080 1.00000
  Al1 Al 0.25000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33166 0.80924 0.10619 1.00000
  Se2 Se 0.24709 0.19076 0.89381 1.00000
  Se3 Se 0.85911 0.80924 0.89381 1.00000
  Se4 Se 0.56215 0.19076 0.10619 1.00000
  Se5 Se 0.41834 0.69076 0.39381 1.00000
  Se6 Se 0.50291 0.30924 0.60619 1.00000
  Se7 Se 0.89089 0.69076 0.60619 1.00000
  Se8 Se 0.18785 0.30924 0.39381 1.00000
Get direct link