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CdFe2(Br3Cl)2

Alexandria ALEX

Alex-ID: agm004579822 · Space group: P-3 (#147)

Basic Information

Formula
CdFe2(Br3Cl)2
Alex-ID
agm004579822
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
391.13
ų
Cell a
6.8413
Å
Cell b
6.8413
Å
Cell c
9.6496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFe2(Br3Cl)2
Cd
1.00 · 9.1%
Fe
2.00 · 18.2%
Br
6.00 · 54.5%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.7206
eV/atom
Corrected total energy
-38.3202
eV
Raw total energy
-38.3202
eV

Electronic Structure

Indirect band gap
0.8777
eV
Direct band gap
0.9385
eV
DOS at Fermi level
-0.1043
Total magnetisation
9.9999
μB

Additional Information

Prototype ID

AB2C2D6_251_spg147

Decomposition

Cd(FeCl4)2 Cd(FeBr4)2

Computed at

2022-06-23 12:59:07.159983

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: agm004579822).

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 agm004579822
data_agm004579822
_cell_length_a     6.84133
_cell_length_b     6.84133
_cell_length_c     9.64960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.12990
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.33333 0.66667 0.74840 1.00000
  Fe2 Fe 0.66667 0.33333 0.25160 1.00000
  Br1 Br 0.33206 0.33455 0.82729 1.00000
  Br2 Br 0.00250 0.66794 0.82729 1.00000
  Br3 Br 0.66545 0.99750 0.82729 1.00000
  Br4 Br 0.66794 0.66545 0.17271 1.00000
  Br5 Br 0.99750 0.33206 0.17271 1.00000
  Br6 Br 0.33455 0.00250 0.17271 1.00000
  Cl1 Cl 0.33333 0.66667 0.52648 1.00000
  Cl2 Cl 0.66667 0.33333 0.47352 1.00000
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