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Cd(BrF2)4

Alexandria ALEX

Alex-ID: agm098019983 · Space group: P1 (#1)

Basic Information

Formula
Cd(BrF2)4
Alex-ID
agm098019983
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
293.58
ų
Cell a
4.5157
Å
Cell b
8.5630
Å
Cell c
8.9779
Å
α angle
119.15
°
β angle
76.55
°
γ angle
101.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(BrF2)4
Cd
1.00 · 7.7%
Br
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-1.2579
eV/atom
Corrected total energy
-35.3327
eV
Raw total energy
-35.3327
eV

Electronic Structure

Indirect band gap
0.8148
eV
Direct band gap
0.8759
eV
DOS at Fermi level
-0.2047
Total magnetisation
0.0707
μB

Additional Information

Prototype ID

AB4C8_697_spg1

Decomposition

BrF3 Br CdF2

Computed at

2025-06-21 13:33:45

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: agm098019983).

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 agm098019983
data_agm098019983
_cell_length_a     4.51568
_cell_length_b     8.56298
_cell_length_c     8.97791
_cell_angle_alpha  119.15091
_cell_angle_beta   76.55488
_cell_angle_gamma  101.10655
_cell_volume       293.58443
_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
  Cd1 Cd 0.46515 0.89115 0.91717 1.00000
  Br1 Br 0.29777 0.18599 0.92311 1.00000
  Br2 Br 0.84839 0.49981 0.58762 1.00000
  Br3 Br 0.84448 0.68042 0.15327 1.00000
  Br4 Br 0.99388 0.02295 0.37091 1.00000
  F1 F 0.10700 0.30945 0.54205 1.00000
  F2 F 0.23375 0.67434 0.98642 1.00000
  F3 F 0.48355 0.67423 0.29759 1.00000
  F4 F 0.63668 0.02174 0.51891 1.00000
  F5 F 0.38306 0.02675 0.21419 1.00000
  F6 F 0.62865 0.34381 0.90388 1.00000
  F7 F 0.96195 0.96850 0.94180 1.00000
  F8 F 0.61571 0.70085 0.64308 1.00000
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