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FeBr3Cl

Alexandria ALEX

Alex-ID: agm005803400 · Space group: P2_1/m (#11)

Basic Information

Formula
FeBr3Cl
Alex-ID
agm005803400
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
384.33
ų
Cell a
6.6155
Å
Cell b
6.6138
Å
Cell c
9.0697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBr3Cl
Fe
2.00 · 20.0%
Br
6.00 · 60.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.4943
eV/atom
Corrected total energy
-34.4131
eV
Raw total energy
-34.4131
eV

Electronic Structure

Indirect band gap
0.1093
eV
Direct band gap
0.2169
eV
DOS at Fermi level
2.1153
Total magnetisation
7.9993
μB

Additional Information

Prototype ID

ABC3_2329_spg11

Decomposition

FeBrCl2 FeBr3 Br

Computed at

2023-07-03 10:28:32.807413

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: agm005803400).

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 agm005803400
data_agm005803400
_cell_length_a     6.61547
_cell_length_b     6.61379
_cell_length_c     9.06968
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  104.42105
_cell_volume       384.32564
_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 0.35466 0.63274 0.25000 1.00000
  Fe2 Fe 0.64534 0.36726 0.75000 1.00000
  Br1 Br 0.74893 0.26412 0.97115 1.00000
  Br2 Br 0.25107 0.73588 0.02885 1.00000
  Br3 Br 0.74893 0.26412 0.52885 1.00000
  Br4 Br 0.25107 0.73588 0.47115 1.00000
  Br5 Br 0.19775 0.28423 0.25000 1.00000
  Br6 Br 0.80225 0.71577 0.75000 1.00000
  Cl1 Cl 0.68194 0.77068 0.25000 1.00000
  Cl2 Cl 0.31806 0.22932 0.75000 1.00000
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