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FeBr

Alexandria ALEX

Alex-ID: agm004444484 · Space group: Imm2 (#44)

Basic Information

Formula
FeBr
Alex-ID
agm004444484
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
284.15
ų
Cell a
9.8399
Å
Cell b
4.0454
Å
Cell c
7.1382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBr
Fe
6.00 · 50.0%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4283
eV/atom
Formation energy
0.0687
eV/atom
Corrected total energy
-59.9886
eV
Raw total energy
-59.9886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.9011
Total magnetisation
18.0007
μB

Additional Information

Prototype ID

AB_2829_spg44

Decomposition

FeBr2 Fe

Computed at

2022-05-30 03:18:09.835533

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: agm004444484).

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 agm004444484
data_agm004444484
_cell_length_a     9.83994
_cell_length_b     4.04539
_cell_length_c     7.13820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.14633
_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 0.87901 0.00000 0.53498 1.00000
  Fe2 Fe 0.12099 0.00000 0.53498 1.00000
  Fe3 Fe 0.37901 0.50000 0.03498 1.00000
  Fe4 Fe 0.62099 0.50000 0.03498 1.00000
  Fe5 Fe 0.00000 0.50000 0.64630 1.00000
  Fe6 Fe 0.50000 0.00000 0.14630 1.00000
  Br1 Br 0.78441 0.00000 0.21601 1.00000
  Br2 Br 0.21559 0.00000 0.21601 1.00000
  Br3 Br 0.28441 0.50000 0.71601 1.00000
  Br4 Br 0.71559 0.50000 0.71601 1.00000
  Br5 Br 0.00000 0.00000 0.85369 1.00000
  Br6 Br 0.50000 0.50000 0.35369 1.00000
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