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CsBF4

Alexandria ALEX

Alex-ID: agm005753977 · Space group: C2/c (#15)

Basic Information

Formula
CsBF4
Alex-ID
agm005753977
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
251.02
ų
Cell a
5.4091
Å
Cell b
5.4091
Å
Cell c
9.9908
Å
α angle
77.87
°
β angle
77.87
°
γ angle
62.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBF4
Cs
2.00 · 16.7%
B
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-3.3254
eV/atom
Corrected total energy
-66.3368
eV
Raw total energy
-66.3368
eV

Electronic Structure

Indirect band gap
7.2926
eV
Direct band gap
7.2926
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3456
μB

Additional Information

Prototype ID

ABC4_1267_spg15

Decomposition

CsBF4

Computed at

2023-08-05 00:03:05.792253

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: agm005753977).

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 agm005753977
data_agm005753977
_cell_length_a     5.40906
_cell_length_b     5.40906
_cell_length_c     9.99085
_cell_angle_alpha  77.87356
_cell_angle_beta   77.87356
_cell_angle_gamma  62.35553
_cell_volume       251.01538
_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 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  B1 B 0.19172 0.80828 0.75000 1.00000
  B2 B 0.80828 0.19172 0.25000 1.00000
  F1 F 0.83409 0.92208 0.23979 1.00000
  F2 F 0.37644 0.70577 0.62991 1.00000
  F3 F 0.62356 0.29423 0.37009 1.00000
  F4 F 0.92208 0.83409 0.73979 1.00000
  F5 F 0.07792 0.16591 0.26021 1.00000
  F6 F 0.29423 0.62356 0.87009 1.00000
  F7 F 0.70577 0.37644 0.12991 1.00000
  F8 F 0.16591 0.07792 0.76021 1.00000
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