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In3H2Br5

Alexandria ALEX

Alex-ID: agm005604616 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
In3H2Br5
Alex-ID
agm005604616
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
661.65
ų
Cell a
8.1143
Å
Cell b
9.3370
Å
Cell c
10.9712
Å
α angle
60.74
°
β angle
67.93
°
γ angle
87.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3H2Br5
In
6.00 · 30.0%
H
4.00 · 20.0%
Br
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.5249
eV/atom
Corrected total energy
-56.8042
eV
Raw total energy
-56.8042
eV

Electronic Structure

Indirect band gap
2.1269
eV
Direct band gap
2.1269
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_238_spg2

Decomposition

InBr2 InH2Br

Computed at

2023-06-24 17:00:44.663651

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: agm005604616).

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 agm005604616
data_agm005604616
_cell_length_a     8.11434
_cell_length_b     9.33703
_cell_length_c     10.97121
_cell_angle_alpha  60.73587
_cell_angle_beta   67.93396
_cell_angle_gamma  87.58465
_cell_volume       661.64909
_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 0.65329 0.57928 0.70205 1.00000
  In2 In 0.32127 0.90738 0.36095 1.00000
  In3 In 0.34671 0.42072 0.29795 1.00000
  In4 In 0.67873 0.09262 0.63905 1.00000
  In5 In 0.19436 0.20530 0.86893 1.00000
  In6 In 0.80564 0.79470 0.13107 1.00000
  H1 H 0.90114 0.63602 0.11347 1.00000
  H2 H 0.37516 0.13592 0.77846 1.00000
  H3 H 0.09886 0.36398 0.88653 1.00000
  H4 H 0.62484 0.86408 0.22154 1.00000
  Br1 Br 0.51190 0.30440 0.95431 1.00000
  Br2 Br 0.06610 0.94404 0.16659 1.00000
  Br3 Br 0.48810 0.69560 0.04569 1.00000
  Br4 Br 0.93390 0.05596 0.83341 1.00000
  Br5 Br 0.91642 0.74785 0.67468 1.00000
  Br6 Br 0.08358 0.25215 0.32532 1.00000
  Br7 Br 0.75229 0.49897 0.49598 1.00000
  Br8 Br 0.24771 0.50103 0.50402 1.00000
  Br9 Br 0.58396 0.23189 0.33197 1.00000
  Br10 Br 0.41604 0.76811 0.66803 1.00000
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