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Cs2Br7F

Alexandria ALEX

Alex-ID: agm002149243 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2Br7F
Alex-ID
agm002149243
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
325.57
ų
Cell a
7.7218
Å
Cell b
7.7218
Å
Cell c
7.7218
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Br7F
Cs
2.00 · 20.0%
Br
7.00 · 70.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2343
eV/atom
Formation energy
-0.7458
eV/atom
Corrected total energy
-22.3019
eV
Raw total energy
-22.3019
eV

Electronic Structure

Indirect band gap
1.0111
eV
Direct band gap
1.0641
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_21_spg225

Decomposition

CsBrF2 CsBr3 Br

Computed at

2018-06-05 18:38:22

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: agm002149243).

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 agm002149243
data_agm002149243
_cell_length_a     7.72183
_cell_length_b     7.72183
_cell_length_c     7.72183
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       325.57093
_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 0.25000 0.25000 0.25000 1.00000
  Cs2 Cs 0.75000 0.75000 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.24513 0.75487 0.75487 1.00000
  Br3 Br 0.75487 0.24513 0.75487 1.00000
  Br4 Br 0.24513 0.75487 0.24513 1.00000
  Br5 Br 0.24513 0.24513 0.75487 1.00000
  Br6 Br 0.75487 0.75487 0.24513 1.00000
  Br7 Br 0.75487 0.24513 0.24513 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
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