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InHBr2

Alexandria ALEX

Alex-ID: agm002216248 · Space group: P6_3/mmc (#194)

Basic Information

Formula
InHBr2
Alex-ID
agm002216248
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
181.92
ų
Cell a
3.7125
Å
Cell b
3.7125
Å
Cell c
15.2409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHBr2
H
2.00 · 25.0%
Br
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4159
eV/atom
Formation energy
-0.1724
eV/atom
Corrected total energy
-20.0891
eV
Raw total energy
-20.0891
eV

Electronic Structure

Indirect band gap
0.6058
eV
Direct band gap
1.4145
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_414_spg194

Decomposition

InH2Br3 InBr2 InH2Br

Computed at

2018-07-02 21:04:58

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: agm002216248).

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 agm002216248
data_agm002216248
_cell_length_a     3.71250
_cell_length_b     3.71250
_cell_length_c     15.24094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.91735
_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
  H1 H 0.66667 0.33333 0.25000 1.00000
  H2 H 0.33333 0.66667 0.75000 1.00000
  Br1 Br 0.66667 0.33333 0.88175 1.00000
  Br2 Br 0.33333 0.66667 0.11825 1.00000
  Br3 Br 0.33333 0.66667 0.38175 1.00000
  Br4 Br 0.66667 0.33333 0.61825 1.00000
  In1 In 0.00000 0.00000 0.75000 1.00000
  In2 In 0.00000 0.00000 0.25000 1.00000
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