Navigation

HEAS Data Platform · Materials Science Database

FeH2Br3

Alexandria ALEX

Alex-ID: agm005666292 · Space group: P-1 (#2)

Basic Information

Formula
FeH2Br3
Alex-ID
agm005666292
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
289.81
ų
Cell a
7.6886
Å
Cell b
10.8712
Å
Cell c
3.9266
Å
α angle
74.24
°
β angle
105.79
°
γ angle
110.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH2Br3
Fe
2.00 · 16.7%
H
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-41.6729
eV
Raw total energy
-41.6729
eV

Electronic Structure

Indirect band gap
0.5470
eV
Direct band gap
0.5578
eV
DOS at Fermi level
-0.1434
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_1753_spg2

Decomposition

H2Br FeBr2

Computed at

2023-07-09 23:28:17.522263

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: agm005666292).

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 agm005666292
data_agm005666292
_cell_length_a     7.68856
_cell_length_b     10.87124
_cell_length_c     3.92662
_cell_angle_alpha  74.23543
_cell_angle_beta   105.78748
_cell_angle_gamma  110.67013
_cell_volume       289.81489
_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 0.99463 0.06679 0.67302 1.00000
  Fe2 Fe 0.00537 0.93321 0.32698 1.00000
  H1 H 0.15345 0.68078 0.64296 1.00000
  H2 H 0.47198 0.22426 0.26910 1.00000
  H3 H 0.52802 0.77574 0.73090 1.00000
  H4 H 0.84655 0.31922 0.35704 1.00000
  Br1 Br 0.60367 0.35062 0.40140 1.00000
  Br2 Br 0.39633 0.64938 0.59860 1.00000
  Br3 Br 0.70363 0.94943 0.91495 1.00000
  Br4 Br 0.02708 0.30492 0.30438 1.00000
  Br5 Br 0.97292 0.69508 0.69562 1.00000
  Br6 Br 0.29637 0.05057 0.08505 1.00000
Get direct link