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Cs(Br2F)4

Alexandria ALEX

Alex-ID: agm098026487 · Space group: P1 (#1)

Basic Information

Formula
Cs(Br2F)4
Alex-ID
agm098026487
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
464.69
ų
Cell a
4.7003
Å
Cell b
10.3870
Å
Cell c
11.5946
Å
α angle
57.72
°
β angle
95.31
°
γ angle
82.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Br2F)4
Cs
1.00 · 7.7%
Br
8.00 · 61.5%
F
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.7856
eV/atom
Corrected total energy
-30.1345
eV
Raw total energy
-30.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1799_spg1

Decomposition

CsBrF4 Br

Computed at

2025-06-15 08:59:44

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: agm098026487).

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 agm098026487
data_agm098026487
_cell_length_a     4.70028
_cell_length_b     10.38701
_cell_length_c     11.59457
_cell_angle_alpha  57.71574
_cell_angle_beta   95.31224
_cell_angle_gamma  82.13378
_cell_volume       464.68556
_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 0.77910 0.06109 0.85302 1.00000
  Br1 Br 0.40579 0.09632 0.16171 1.00000
  Br2 Br 0.60124 0.58231 0.21045 1.00000
  Br3 Br 0.30098 0.70534 0.71313 1.00000
  Br4 Br 0.36770 0.07664 0.53290 1.00000
  Br5 Br 0.27115 0.66641 0.33356 1.00000
  Br6 Br 0.63129 0.98573 0.40060 1.00000
  Br7 Br 0.26217 0.44061 0.82186 1.00000
  Br8 Br 0.43107 0.67332 0.96264 1.00000
  F1 F 0.24793 0.17907 0.94362 1.00000
  F2 F 0.92395 0.69633 0.95455 1.00000
  F3 F 0.06951 0.71358 0.44685 1.00000
  F4 F 0.20814 0.12326 0.66510 1.00000
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