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CsBrF4

Alexandria ALEX

Alex-ID: agm005771250 · Space group: C2/c (#15)

Basic Information

Formula
CsBrF4
Alex-ID
agm005771250
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
274.61
ų
Cell a
5.1485
Å
Cell b
6.2951
Å
Cell c
9.4679
Å
α angle
100.30
°
β angle
90.00
°
γ angle
114.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBrF4
Cs
2.00 · 16.7%
Br
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.9887
eV/atom
Corrected total energy
-40.2873
eV
Raw total energy
-40.2873
eV

Electronic Structure

Indirect band gap
3.3302
eV
Direct band gap
3.3675
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1511_spg15

Decomposition

CsBrF4

Computed at

2023-07-28 06:58:54.083928

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: agm005771250).

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 agm005771250
data_agm005771250
_cell_length_a     5.14854
_cell_length_b     6.29513
_cell_length_c     9.46791
_cell_angle_alpha  100.29720
_cell_angle_beta   90.00000
_cell_angle_gamma  114.13768
_cell_volume       274.60664
_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 0.23628 1.00000 0.25000 1.00000
  Cs2 Cs 0.76372 0.00000 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  F1 F 0.21840 0.47080 0.13843 1.00000
  F2 F 0.74760 0.52920 0.36157 1.00000
  F3 F 0.78160 0.52920 0.86157 1.00000
  F4 F 0.25240 0.47080 0.63843 1.00000
  F5 F 0.18063 0.84374 0.55958 1.00000
  F6 F 0.33689 0.15626 0.94042 1.00000
  F7 F 0.81937 0.15626 0.44042 1.00000
  F8 F 0.66311 0.84374 0.05958 1.00000
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