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Cs2PSeBr5

Alexandria ALEX

Alex-ID: agm005167709 · Space group: I4mm (#107)

Basic Information

Formula
Cs2PSeBr5
Alex-ID
agm005167709
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
323.60
ų
Cell a
7.6736
Å
Cell b
7.6736
Å
Cell c
7.6736
Å
α angle
91.52
°
β angle
119.13
°
γ angle
119.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PSeBr5
Cs
2.00 · 22.2%
P
1.00 · 11.1%
Se
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
-0.7777
eV/atom
Corrected total energy
-25.9767
eV
Raw total energy
-25.9767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
6.5555
Total magnetisation
0.6040
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

CsBr PBr3 Se

Computed at

2023-01-17 21:17:39.263203

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: agm005167709).

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 agm005167709
data_agm005167709
_cell_length_a     7.67363
_cell_length_b     7.67363
_cell_length_c     7.67363
_cell_angle_alpha  91.51676
_cell_angle_beta   119.12820
_cell_angle_gamma  119.12820
_cell_volume       323.59986
_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 0.25157 0.75157 1.00000
  Cs2 Cs 0.50000 0.75157 0.25157 1.00000
  P1 P 1.00000 0.98679 0.98679 1.00000
  Se1 Se 0.00000 0.77445 0.77445 1.00000
  Br1 Br 0.45310 0.22829 0.22829 1.00000
  Br2 Br 0.54690 0.77519 0.77519 1.00000
  Br3 Br 0.00000 0.77519 0.22829 1.00000
  Br4 Br 0.00000 0.22829 0.77519 1.00000
  Br5 Br 0.00000 0.22870 0.22870 1.00000
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