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CsCu(BrF4)2

Alexandria ALEX

Alex-ID: agm004875464 · Space group: C2/m (#12)

Basic Information

Formula
CsCu(BrF4)2
Alex-ID
agm004875464
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.96
ų
Cell a
6.0771
Å
Cell b
6.3215
Å
Cell c
8.0240
Å
α angle
61.45
°
β angle
67.75
°
γ angle
61.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu(BrF4)2
Cs
1.00 · 8.3%
Cu
1.00 · 8.3%
Br
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-1.5713
eV/atom
Corrected total energy
-38.5826
eV
Raw total energy
-38.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
7.2512
Total magnetisation
2.0028
μB

Additional Information

Prototype ID

ABC2D8_333_spg12

Decomposition

CsBr2F7 CsBrF4 CuF2 Br

Computed at

2022-12-20 05:49:03.972264

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: agm004875464).

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 agm004875464
data_agm004875464
_cell_length_a     6.07708
_cell_length_b     6.32147
_cell_length_c     8.02401
_cell_angle_alpha  61.45493
_cell_angle_beta   67.74800
_cell_angle_gamma  61.27081
_cell_volume       232.96390
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.25755 0.31375 0.17115 1.00000
  Br2 Br 0.74245 0.68625 0.82885 1.00000
  F1 F 0.75963 0.91187 0.56888 1.00000
  F2 F 0.74069 0.43267 0.08596 1.00000
  F3 F 0.24037 0.08813 0.43112 1.00000
  F4 F 0.25931 0.56733 0.91404 1.00000
  F5 F 0.78894 0.83718 0.17085 1.00000
  F6 F 0.21106 0.16282 0.82915 1.00000
  F7 F 0.20303 0.83718 0.17085 1.00000
  F8 F 0.79697 0.16282 0.82915 1.00000
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