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Cs3Br2F

Alexandria ALEX

Alex-ID: agm054516489 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs3Br2F
Alex-ID
agm054516489
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
515.20
ų
Cell a
8.5222
Å
Cell b
4.9588
Å
Cell c
12.4548
Å
α angle
90.00
°
β angle
101.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Br2F
Cs
6.00 · 50.0%
Br
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-2.1259
eV/atom
Corrected total energy
-40.1815
eV
Raw total energy
-40.1815
eV

Electronic Structure

Indirect band gap
4.3620
eV
Direct band gap
4.3620
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0529
μB

Additional Information

Prototype ID

AB2C3_2327_spg63

Decomposition

CsBr CsF

Computed at

2025-02-26 05:24:53

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: agm054516489).

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 agm054516489
data_agm054516489
_cell_length_a     8.52217
_cell_length_b     4.95878
_cell_length_c     12.45483
_cell_angle_alpha  90.00000
_cell_angle_beta   101.80476
_cell_angle_gamma  90.00000
_cell_volume       515.20449
_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 0.20751 0.25000 0.52711 1.00000
  Cs2 Cs 0.95192 0.75000 0.81428 1.00000
  Cs3 Cs 0.43781 0.75000 0.80792 1.00000
  Cs4 Cs 0.79249 0.75000 0.47289 1.00000
  Cs5 Cs 0.56219 0.25000 0.19208 1.00000
  Cs6 Cs 0.04808 0.25000 0.18572 1.00000
  Br1 Br 0.34800 0.75000 0.32850 1.00000
  Br2 Br 0.65200 0.25000 0.67150 1.00000
  Br3 Br 0.23895 0.25000 0.94463 1.00000
  Br4 Br 0.76105 0.75000 0.05537 1.00000
  F1 F 0.87499 0.25000 0.36563 1.00000
  F2 F 0.12501 0.75000 0.63437 1.00000
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