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Cs2SbSe4

Alexandria ALEX

Alex-ID: agm003444091 · Space group: P2/m (#10)

Basic Information

Formula
Cs2SbSe4
Alex-ID
agm003444091
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
271.66
ų
Cell a
4.0644
Å
Cell b
8.1380
Å
Cell c
8.6510
Å
α angle
108.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SbSe4
Cs
2.00 · 28.6%
Sb
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
-0.5301
eV/atom
Corrected total energy
-23.5081
eV
Raw total energy
-23.5081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1638_spg10

Decomposition

Cs3SbSe4 CsSe4 CsSbSe2

Computed at

2022-02-19 15:33:02.831018

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: agm003444091).

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 agm003444091
data_agm003444091
_cell_length_a     4.06442
_cell_length_b     8.13803
_cell_length_c     8.65102
_cell_angle_alpha  108.30496
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.66474
_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 0.50000 0.36745 0.74596 1.00000
  Cs2 Cs 0.50000 0.77498 0.39722 1.00000
  Sb1 Sb 0.00000 0.07157 0.07164 1.00000
  Se1 Se 0.50000 0.97228 0.83594 1.00000
  Se2 Se 0.00000 0.45887 0.13212 1.00000
  Se3 Se 0.50000 0.17007 0.30726 1.00000
  Se4 Se 0.00000 0.68460 0.01004 1.00000
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