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FeBrCl4

Alexandria ALEX

Alex-ID: agm005751040 · Space group: P1 (#1)

Basic Information

Formula
FeBrCl4
Alex-ID
agm005751040
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.39
ų
Cell a
5.2873
Å
Cell b
7.6408
Å
Cell c
7.6081
Å
α angle
53.26
°
β angle
59.62
°
γ angle
73.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBrCl4
Fe
1.00 · 16.7%
Br
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.8471
eV/atom
Corrected total energy
-20.2338
eV
Raw total energy
-20.2338
eV

Electronic Structure

Indirect band gap
1.2089
eV
Direct band gap
1.2291
eV
DOS at Fermi level
-0.0042
Total magnetisation
4.9988
μB

Additional Information

Prototype ID

ABC4_2821_spg1

Decomposition

BrCl FeCl3

Computed at

2023-07-28 00:54:42.098285

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: agm005751040).

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 agm005751040
data_agm005751040
_cell_length_a     5.28727
_cell_length_b     7.64080
_cell_length_c     7.60811
_cell_angle_alpha  53.26253
_cell_angle_beta   59.61917
_cell_angle_gamma  73.67328
_cell_volume       212.38850
_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
  Fe1 Fe 0.06762 0.64183 0.30404 1.00000
  Br1 Br 0.41478 0.96646 0.08354 1.00000
  Cl1 Cl 0.32770 0.35602 0.37476 1.00000
  Cl2 Cl 0.72171 0.62442 0.62725 1.00000
  Cl3 Cl 0.92396 0.74266 0.02805 1.00000
  Cl4 Cl 0.03306 0.18489 0.09015 1.00000
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