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FeBr

Alexandria ALEX

Alex-ID: agm004444482 · Space group: Pmmn (#59)

Basic Information

Formula
FeBr
Alex-ID
agm004444482
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
268.23
ų
Cell a
3.4760
Å
Cell b
6.6793
Å
Cell c
11.5532
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
0.5767
eV/atom
Formation energy
0.2171
eV/atom
Corrected total energy
-58.2083
eV
Raw total energy
-58.2083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
10.0364
Total magnetisation
18.1621
μB

Additional Information

Prototype ID

AB_2214_spg59

Decomposition

FeBr2 Fe

Computed at

2022-05-30 03:46:43.651081

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: agm004444482).

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 agm004444482
data_agm004444482
_cell_length_a     3.47596
_cell_length_b     6.67931
_cell_length_c     11.55315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.22990
_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 0.00000 0.03200 0.68065 1.00000
  Fe2 Fe 0.50000 0.96800 0.81935 1.00000
  Fe3 Fe 0.50000 0.96800 0.18065 1.00000
  Fe4 Fe 0.00000 0.03200 0.31935 1.00000
  Fe5 Fe 0.00000 0.47252 0.00000 1.00000
  Fe6 Fe 0.50000 0.52748 0.50000 1.00000
  Br1 Br 0.00000 0.69619 0.83300 1.00000
  Br2 Br 0.50000 0.30381 0.66700 1.00000
  Br3 Br 0.50000 0.30381 0.33300 1.00000
  Br4 Br 0.00000 0.69619 0.16700 1.00000
  Br5 Br 0.00000 0.79831 0.50000 1.00000
  Br6 Br 0.50000 0.20169 0.00000 1.00000
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