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Fe2HBr6

Alexandria ALEX

Alex-ID: agm005693830 · Space group: C2/c (#15)

Basic Information

Formula
Fe2HBr6
Alex-ID
agm005693830
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
631.92
ų
Cell a
6.7493
Å
Cell b
9.7392
Å
Cell c
9.7392
Å
α angle
90.10
°
β angle
96.49
°
γ angle
96.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2HBr6
Fe
4.00 · 22.2%
H
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.3951
eV/atom
Corrected total energy
-67.5160
eV
Raw total energy
-67.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.8275
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C6_2088_spg15

Decomposition

FeBr3 HBr FeBr2

Computed at

2023-07-13 01:33:42.482487

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: agm005693830).

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 agm005693830
data_agm005693830
_cell_length_a     6.74925
_cell_length_b     9.73917
_cell_length_c     9.73918
_cell_angle_alpha  90.10145
_cell_angle_beta   96.49347
_cell_angle_gamma  96.49345
_cell_volume       631.92063
_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 0.31029 0.62151 0.78058 1.00000
  Fe2 Fe 0.18971 0.21942 0.37849 1.00000
  Fe3 Fe 0.68971 0.37849 0.21942 1.00000
  Fe4 Fe 0.81029 0.78058 0.62151 1.00000
  H1 H 0.25000 0.28898 0.71102 1.00000
  H2 H 0.75000 0.71102 0.28898 1.00000
  Br1 Br 0.64100 0.57254 0.71834 1.00000
  Br2 Br 0.85900 0.28166 0.42746 1.00000
  Br3 Br 0.35900 0.42746 0.28166 1.00000
  Br4 Br 0.14100 0.71834 0.57254 1.00000
  Br5 Br 0.64700 0.82099 0.39115 1.00000
  Br6 Br 0.85300 0.60885 0.17901 1.00000
  Br7 Br 0.35300 0.17901 0.60885 1.00000
  Br8 Br 0.14700 0.39115 0.82099 1.00000
  Br9 Br 0.34025 0.76465 0.96992 1.00000
  Br10 Br 0.15975 0.03008 0.23535 1.00000
  Br11 Br 0.65975 0.23535 0.03008 1.00000
  Br12 Br 0.84025 0.96992 0.76465 1.00000
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