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CsSeBr5

Alexandria ALEX

Alex-ID: agm005779094 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
CsSeBr5
Alex-ID
agm005779094
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
320.68
ų
Cell a
7.0695
Å
Cell b
7.6976
Å
Cell c
7.6976
Å
α angle
88.89
°
β angle
62.66
°
γ angle
62.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSeBr5
Cs
1.00 · 14.3%
Se
1.00 · 14.3%
Br
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.5805
eV/atom
Corrected total energy
-16.7750
eV
Raw total energy
-16.7750
eV

Electronic Structure

Indirect band gap
1.5469
eV
Direct band gap
1.5469
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_335_spg44

Decomposition

SeBr4 Cs2SeBr6

Computed at

2023-07-15 03:40:13.743519

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: agm005779094).

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 agm005779094
data_agm005779094
_cell_length_a     7.06946
_cell_length_b     7.69758
_cell_length_c     7.69758
_cell_angle_alpha  88.88891
_cell_angle_beta   62.66450
_cell_angle_gamma  62.66449
_cell_volume       320.67870
_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 0.67213 0.00000 0.00000 1.00000
  Se1 Se 0.65027 0.50000 0.50000 1.00000
  Br1 Br 0.96769 0.19030 0.19030 1.00000
  Br2 Br 0.00533 0.50000 0.50000 1.00000
  Br3 Br 0.34828 0.80970 0.80970 1.00000
  Br4 Br 0.44350 0.30824 0.69176 1.00000
  Br5 Br 0.44350 0.69176 0.30824 1.00000
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