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FeBr2

Alexandria ALEX

Alex-ID: agm073219086 · Space group: P3_121 (#152)

Basic Information

Formula
FeBr2
Alex-ID
agm073219086
Elements
2
Sites
9
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
315.78
ų
Cell a
6.8226
Å
Cell b
6.8226
Å
Cell c
7.8412
Å
α angle
89.80
°
β angle
90.20
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBr2
Fe
3.00 · 33.3%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-39.1768
eV
Raw total energy
-39.1768
eV

Electronic Structure

Indirect band gap
0.4863
eV
Direct band gap
0.4871
eV
DOS at Fermi level
0.1352
Total magnetisation
12.0116
μB

Additional Information

Prototype ID

AB2_743_spg5

Decomposition

FeBr2

Computed at

2025-01-25 14:44:48

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: agm073219086).

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 agm073219086
data_agm073219086
_cell_length_a     6.82264
_cell_length_b     6.82264
_cell_length_c     7.84125
_cell_angle_alpha  89.79770
_cell_angle_beta   90.20230
_cell_angle_gamma  120.09908
_cell_volume       315.77895
_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 0.92692 0.92692 0.00000 1.00000
  Fe2 Fe 0.99925 0.07171 0.66652 1.00000
  Fe3 Fe 0.07171 0.99925 0.33348 1.00000
  Br1 Br 0.69581 0.70318 0.24354 1.00000
  Br2 Br 0.00796 0.30291 0.90944 1.00000
  Br3 Br 0.29375 0.99039 0.57804 1.00000
  Br4 Br 0.30291 0.00796 0.09056 1.00000
  Br5 Br 0.70318 0.69581 0.75646 1.00000
  Br6 Br 0.99039 0.29375 0.42196 1.00000
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