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InBiH2

Alexandria ALEX

Alex-ID: agm005696227 · Space group: P1 (#1)

Basic Information

Formula
InBiH2
Alex-ID
agm005696227
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.90
ų
Cell a
4.7871
Å
Cell b
4.7789
Å
Cell c
5.6974
Å
α angle
90.32
°
β angle
88.62
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBiH2
In
1.00 · 25.0%
Bi
1.00 · 25.0%
H
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
0.1110
eV/atom
Corrected total energy
-12.6862
eV
Raw total energy
-12.6862
eV

Electronic Structure

Indirect band gap
0.2983
eV
Direct band gap
0.2983
eV
DOS at Fermi level
0.1276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_103_spg156

Decomposition

BiH2 In

Computed at

2023-07-10 17:49:34.835469

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: agm005696227).

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 agm005696227
data_agm005696227
_cell_length_a     4.78707
_cell_length_b     4.77886
_cell_length_c     5.69737
_cell_angle_alpha  90.32003
_cell_angle_beta   88.62499
_cell_angle_gamma  60.06723
_cell_volume       112.89613
_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 0.59502 0.02706 0.26834 1.00000
  Bi1 Bi 0.26742 0.68965 0.11322 1.00000
  H1 H 0.95883 0.32649 0.61863 1.00000
  H2 H 0.87770 0.38280 0.73854 1.00000
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