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Cs2Se2Br

Alexandria ALEX

Alex-ID: agm005409069 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Se2Br
Alex-ID
agm005409069
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.02
ų
Cell a
10.8923
Å
Cell b
10.8923
Å
Cell c
10.8923
Å
α angle
158.08
°
β angle
158.08
°
γ angle
31.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Se2Br
Cs
2.00 · 40.0%
Se
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-1.0261
eV/atom
Corrected total energy
-15.4974
eV
Raw total energy
-15.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_572_spg139

Decomposition

CsSe2 CsBr

Computed at

2023-03-17 20:56:55.668732

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: agm005409069).

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 agm005409069
data_agm005409069
_cell_length_a     10.89229
_cell_length_b     10.89229
_cell_length_c     10.89229
_cell_angle_alpha  158.07640
_cell_angle_beta   158.07640
_cell_angle_gamma  31.19991
_cell_volume       180.02397
_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 0.60584 0.60584 0.00000 1.00000
  Cs2 Cs 0.39416 0.39416 0.00000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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