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CsSbPBr

Alexandria ALEX

Alex-ID: agm002120891 · Space group: P1 (#1)

Basic Information

Formula
CsSbPBr
Alex-ID
agm002120891
Elements
4
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.30
ų
Cell a
5.2571
Å
Cell b
5.2981
Å
Cell c
7.1334
Å
α angle
86.56
°
β angle
89.21
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSbPBr
Cs
1.00 · 25.0%
Sb
1.00 · 25.0%
P
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5317
eV/atom
Formation energy
-0.3603
eV/atom
Corrected total energy
-13.5028
eV
Raw total energy
-13.5028
eV

Electronic Structure

Indirect band gap
1.2615
eV
Direct band gap
1.5386
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_749_spg10

Decomposition

CsBr P Sb

Computed at

2021-11-12 20:33:14.717530

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: agm002120891).

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 agm002120891
data_agm002120891
_cell_length_a     5.25706
_cell_length_b     5.29811
_cell_length_c     7.13335
_cell_angle_alpha  86.55603
_cell_angle_beta   89.20606
_cell_angle_gamma  90.08865
_cell_volume       198.30328
_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 0.18932 0.88770 0.75465 1.00000
  Sb1 Sb 0.67807 0.32693 0.13481 1.00000
  P1 P 0.68461 0.37588 0.81646 1.00000
  Br1 Br 0.22986 0.99803 0.24620 1.00000
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