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Cd2Br3F

Alexandria ALEX

Alex-ID: agm005688015 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Br3F
Alex-ID
agm005688015
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.52
ų
Cell a
3.9505
Å
Cell b
9.3160
Å
Cell c
11.1223
Å
α angle
96.74
°
β angle
79.77
°
γ angle
77.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Br3F
Cd
4.00 · 33.3%
Br
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.2557
eV/atom
Corrected total energy
-31.6406
eV
Raw total energy
-31.6406
eV

Electronic Structure

Indirect band gap
2.8636
eV
Direct band gap
2.8811
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

CdBr2 CdF2

Computed at

2023-08-17 20:48:39.882995

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: agm005688015).

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 agm005688015
data_agm005688015
_cell_length_a     3.95049
_cell_length_b     9.31603
_cell_length_c     11.12228
_cell_angle_alpha  96.74156
_cell_angle_beta   79.77040
_cell_angle_gamma  77.75887
_cell_volume       388.51717
_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 0.88040 0.34039 0.89882 1.00000
  Cd2 Cd 0.11960 0.65961 0.10118 1.00000
  Cd3 Cd 0.62624 0.09945 0.64806 1.00000
  Cd4 Cd 0.37376 0.90055 0.35194 1.00000
  Br1 Br 0.07504 0.03614 0.81378 1.00000
  Br2 Br 0.92496 0.96386 0.18622 1.00000
  Br3 Br 0.72102 0.64458 0.91338 1.00000
  Br4 Br 0.27898 0.35542 0.08662 1.00000
  Br5 Br 0.84083 0.81213 0.50621 1.00000
  Br6 Br 0.15917 0.18787 0.49379 1.00000
  F1 F 0.44925 0.32244 0.77907 1.00000
  F2 F 0.55075 0.67756 0.22093 1.00000
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