Navigation

HEAS Data Platform · Materials Science Database

Fe2Br3F

Alexandria ALEX

Alex-ID: agm005688032 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Br3F
Alex-ID
agm005688032
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.58
ų
Cell a
3.7792
Å
Cell b
9.0651
Å
Cell c
10.3202
Å
α angle
107.74
°
β angle
90.00
°
γ angle
102.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Br3F
Fe
4.00 · 33.3%
Br
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1675
eV/atom
Corrected total energy
-60.7388
eV
Raw total energy
-49.8068
eV

Electronic Structure

Indirect band gap
2.8716
eV
Direct band gap
2.9591
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C3_998_spg12

Decomposition

Fe2Br3F

Computed at

2023-08-17 21:22:55.015858

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: agm005688032).

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 agm005688032
data_agm005688032
_cell_length_a     3.77925
_cell_length_b     9.06509
_cell_length_c     10.32019
_cell_angle_alpha  107.74186
_cell_angle_beta   90.00002
_cell_angle_gamma  102.03153
_cell_volume       328.58185
_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 0.08278 0.16556 0.77319 1.00000
  Fe2 Fe 0.91722 0.83444 0.22681 1.00000
  Fe3 Fe 0.41066 0.82132 0.53890 1.00000
  Fe4 Fe 0.58934 0.17868 0.46110 1.00000
  Br1 Br 0.92657 0.85314 0.72943 1.00000
  Br2 Br 0.07343 0.14686 0.27057 1.00000
  Br3 Br 0.36762 0.73524 0.06101 1.00000
  Br4 Br 0.63238 0.26476 0.93899 1.00000
  Br5 Br 0.18100 0.36201 0.62184 1.00000
  Br6 Br 0.81900 0.63799 0.37816 1.00000
  F1 F 0.53754 0.07507 0.62143 1.00000
  F2 F 0.46246 0.92493 0.37857 1.00000
Get direct link