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FeBr3

Alexandria ALEX

Alex-ID: agm071241843 · Space group: P4_32_12 (#96)

Basic Information

Formula
FeBr3
Alex-ID
agm071241843
Elements
2
Sites
16
Space group
P4_32_12 (#96)
Crystal system
tetragonal
Volume
716.43
ų
Cell a
11.0348
Å
Cell b
11.0348
Å
Cell c
5.8836
Å
α angle
89.88
°
β angle
89.88
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBr3
Fe
4.00 · 25.0%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4410
eV/atom
Corrected total energy
-60.9816
eV
Raw total energy
-60.9816
eV

Electronic Structure

Indirect band gap
0.6032
eV
Direct band gap
0.6066
eV
DOS at Fermi level
-0.7259
Total magnetisation
20.0008
μB

Additional Information

Prototype ID

AB3_2168_spg19

Decomposition

FeBr3

Computed at

2024-08-26 00:08:21.294045

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: agm071241843).

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 agm071241843
data_agm071241843
_cell_length_a     11.03482
_cell_length_b     11.03482
_cell_length_c     5.88360
_cell_angle_alpha  89.88491
_cell_angle_beta   89.88491
_cell_angle_gamma  89.98498
_cell_volume       716.42626
_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 0.91130 0.90910 0.75050 1.00000
  Fe2 Fe 0.09090 0.08870 0.24950 1.00000
  Fe3 Fe 0.59030 0.40970 0.50000 1.00000
  Fe4 Fe 0.41047 0.58953 0.00000 1.00000
  Br1 Br 0.76399 0.42652 0.28845 1.00000
  Br2 Br 0.23678 0.57261 0.78997 1.00000
  Br3 Br 0.73747 0.92597 0.96164 1.00000
  Br4 Br 0.26468 0.07177 0.45957 1.00000
  Br5 Br 0.42739 0.76322 0.21003 1.00000
  Br6 Br 0.92823 0.73532 0.54043 1.00000
  Br7 Br 0.57348 0.23601 0.71155 1.00000
  Br8 Br 0.07403 0.26253 0.03836 1.00000
  Br9 Br 0.59056 0.58986 0.74926 1.00000
  Br10 Br 0.91078 0.08922 0.50000 1.00000
  Br11 Br 0.09132 0.90868 0.00000 1.00000
  Br12 Br 0.41014 0.40944 0.25074 1.00000
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