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In2Fe3Br10

Alexandria ALEX

Alex-ID: agm008098073 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In2Fe3Br10
Alex-ID
agm008098073
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
934.35
ų
Cell a
13.1762
Å
Cell b
13.1762
Å
Cell c
10.4731
Å
α angle
68.54
°
β angle
68.54
°
γ angle
33.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Fe3Br10
In
4.00 · 13.3%
Fe
6.00 · 20.0%
Br
20.00 · 66.7%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.4538
eV/atom
Corrected total energy
-108.9262
eV
Raw total energy
-108.9262
eV

Electronic Structure

Indirect band gap
0.0103
eV
Direct band gap
0.0197
eV
DOS at Fermi level
7.4033
Total magnetisation
28.0940
μB

Additional Information

Prototype ID

A2B3C10_26_spg12

Decomposition

FeBr2 InBr3 Fe

Computed at

2024-07-18 06:52:38.595514

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: agm008098073).

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 agm008098073
data_agm008098073
_cell_length_a     13.17623
_cell_length_b     13.17623
_cell_length_c     10.47305
_cell_angle_alpha  68.54227
_cell_angle_beta   68.54227
_cell_angle_gamma  33.78762
_cell_volume       934.34799
_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
  In1 In 0.23034 0.23034 0.29726 1.00000
  In2 In 0.76966 0.76966 0.70274 1.00000
  In3 In 0.34620 0.34620 0.78527 1.00000
  In4 In 0.65380 0.65380 0.21473 1.00000
  Fe1 Fe 0.06403 0.06403 0.56674 1.00000
  Fe2 Fe 0.93597 0.93597 0.43326 1.00000
  Fe3 Fe 0.16617 0.16617 0.95790 1.00000
  Fe4 Fe 0.83383 0.83383 0.04210 1.00000
  Fe5 Fe 0.70948 0.29052 0.00000 1.00000
  Fe6 Fe 0.29052 0.70948 0.00000 1.00000
  Br1 Br 0.85152 0.36760 0.93054 1.00000
  Br2 Br 0.36760 0.85152 0.93054 1.00000
  Br3 Br 0.14848 0.63240 0.06946 1.00000
  Br4 Br 0.63240 0.14848 0.06946 1.00000
  Br5 Br 0.90151 0.36815 0.51725 1.00000
  Br6 Br 0.36815 0.90151 0.51725 1.00000
  Br7 Br 0.09849 0.63185 0.48275 1.00000
  Br8 Br 0.63185 0.09849 0.48275 1.00000
  Br9 Br 0.01230 0.01230 0.82200 1.00000
  Br10 Br 0.98770 0.98770 0.17800 1.00000
  Br11 Br 0.12756 0.12756 0.20872 1.00000
  Br12 Br 0.87244 0.87244 0.79128 1.00000
  Br13 Br 0.23470 0.23470 0.71948 1.00000
  Br14 Br 0.76530 0.76530 0.28052 1.00000
  Br15 Br 0.51155 0.51155 0.81012 1.00000
  Br16 Br 0.48845 0.48845 0.18988 1.00000
  Br17 Br 0.78390 0.21610 0.50000 1.00000
  Br18 Br 0.21610 0.78390 0.50000 1.00000
  Br19 Br 0.00000 0.50000 0.00000 1.00000
  Br20 Br 0.50000 0.00000 0.00000 1.00000
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