Cd3Fe(BrCl3)2

Alexandria ALEX

Alex-ID: agm071363926 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

Cd3Fe(BrCl3)2

Alex-ID

agm071363926

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,319.65

Å³

Cell a

10.9686

Cell b

10.9686

Cell c

10.9686

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd3Fe(BrCl3)2

12.00 · 25.0%

4.00 · 8.3%

8.00 · 16.7%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0328

eV/atom

Formation energy

-1.2082

eV/atom

Corrected total energy

-146.4022

Raw total energy

-146.4022

Electronic Structure

Indirect band gap

0.0403

Direct band gap

0.0434

DOS at Fermi level

32.1866

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

AB2C3D6_650_spg212

Decomposition

CdCl2 CdBr2 FeCl2

Computed at

2024-09-09 16:09:21.426000

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: agm071363926).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071363926
data_agm071363926
_cell_length_a     10.96864
_cell_length_b     10.96864
_cell_length_c     10.96864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1319.64908
_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 0.12500 0.63336 0.61664 1.00000
  Cd2 Cd 0.37500 0.36664 0.11664 1.00000
  Cd3 Cd 0.87500 0.13336 0.88336 1.00000
  Cd4 Cd 0.62500 0.86664 0.38336 1.00000
  Cd5 Cd 0.61664 0.12500 0.63336 1.00000
  Cd6 Cd 0.11664 0.37500 0.36664 1.00000
  Cd7 Cd 0.88336 0.87500 0.13336 1.00000
  Cd8 Cd 0.38336 0.62500 0.86664 1.00000
  Cd9 Cd 0.63336 0.61664 0.12500 1.00000
  Cd10 Cd 0.36664 0.11664 0.37500 1.00000
  Cd11 Cd 0.13336 0.88336 0.87500 1.00000
  Cd12 Cd 0.86664 0.38336 0.62500 1.00000
  Fe1 Fe 0.12500 0.12500 0.12500 1.00000
  Fe2 Fe 0.37500 0.87500 0.62500 1.00000
  Fe3 Fe 0.87500 0.62500 0.37500 1.00000
  Fe4 Fe 0.62500 0.37500 0.87500 1.00000
  Br1 Br 0.37187 0.37187 0.37187 1.00000
  Br2 Br 0.12813 0.62813 0.87187 1.00000
  Br3 Br 0.62813 0.87187 0.12813 1.00000
  Br4 Br 0.87187 0.12813 0.62813 1.00000
  Br5 Br 0.62187 0.12187 0.37813 1.00000
  Br6 Br 0.87813 0.87813 0.87813 1.00000
  Br7 Br 0.12187 0.37813 0.62187 1.00000
  Br8 Br 0.37813 0.62187 0.12187 1.00000
  Cl1 Cl 0.87136 0.85257 0.37496 1.00000
  Cl2 Cl 0.62864 0.14743 0.87496 1.00000
  Cl3 Cl 0.12864 0.35257 0.12504 1.00000
  Cl4 Cl 0.37136 0.64743 0.62504 1.00000
  Cl5 Cl 0.37496 0.87136 0.85257 1.00000
  Cl6 Cl 0.87496 0.62864 0.14743 1.00000
  Cl7 Cl 0.12504 0.12864 0.35257 1.00000
  Cl8 Cl 0.62504 0.37136 0.64743 1.00000
  Cl9 Cl 0.85257 0.37496 0.87136 1.00000
  Cl10 Cl 0.14743 0.87496 0.62864 1.00000
  Cl11 Cl 0.35257 0.12504 0.12864 1.00000
  Cl12 Cl 0.64743 0.62504 0.37136 1.00000
  Cl13 Cl 0.10257 0.62136 0.37504 1.00000
  Cl14 Cl 0.39743 0.37864 0.87504 1.00000
  Cl15 Cl 0.60257 0.87864 0.62496 1.00000
  Cl16 Cl 0.89743 0.12136 0.12496 1.00000
  Cl17 Cl 0.12136 0.12496 0.89743 1.00000
  Cl18 Cl 0.87864 0.62496 0.60257 1.00000
  Cl19 Cl 0.37864 0.87504 0.39743 1.00000
  Cl20 Cl 0.62136 0.37504 0.10257 1.00000
  Cl21 Cl 0.62496 0.60257 0.87864 1.00000
  Cl22 Cl 0.12496 0.89743 0.12136 1.00000
  Cl23 Cl 0.37504 0.10257 0.62136 1.00000
  Cl24 Cl 0.87504 0.39743 0.37864 1.00000

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