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InSbH2

Alexandria ALEX

Alex-ID: agm007378485 · Space group: P1 (#1)

Basic Information

Formula
InSbH2
Alex-ID
agm007378485
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.64
ų
Cell a
4.6509
Å
Cell b
4.6491
Å
Cell c
5.9232
Å
α angle
87.41
°
β angle
88.02
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSbH2
In
1.00 · 25.0%
Sb
1.00 · 25.0%
H
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-13.1021
eV
Raw total energy
-13.1021
eV

Electronic Structure

Indirect band gap
0.8316
eV
Direct band gap
0.8321
eV
DOS at Fermi level
-0.0187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_28_spg38

Decomposition

InSb SbH3 In

Computed at

2024-10-15 21:37:37.860557

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: agm007378485).

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 agm007378485
data_agm007378485
_cell_length_a     4.65088
_cell_length_b     4.64914
_cell_length_c     5.92324
_cell_angle_alpha  87.41403
_cell_angle_beta   88.02079
_cell_angle_gamma  59.86452
_cell_volume       110.64186
_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 0.37525 0.02175 0.74373 1.00000
  Sb1 Sb 0.03962 0.68257 0.87825 1.00000
  H1 H 0.70713 0.32061 0.36835 1.00000
  H2 H 0.75305 0.40106 0.27095 1.00000
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