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InSbH6

Alexandria ALEX

Alex-ID: agm076202708 · Space group: P1 (#1)

Basic Information

Formula
InSbH6
Alex-ID
agm076202708
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.18
ų
Cell a
6.6773
Å
Cell b
5.5470
Å
Cell c
6.9048
Å
α angle
81.45
°
β angle
133.72
°
γ angle
129.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSbH6
In
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2724
eV/atom
Formation energy
0.2215
eV/atom
Corrected total energy
-24.5584
eV
Raw total energy
-24.5584
eV

Electronic Structure

Indirect band gap
3.2431
eV
Direct band gap
3.6029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_91_spg121

Decomposition

InH10 SbH3 InH2

Computed at

2025-06-26 01:14:04

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: agm076202708).

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 agm076202708
data_agm076202708
_cell_length_a     6.67731
_cell_length_b     5.54705
_cell_length_c     6.90476
_cell_angle_alpha  81.44508
_cell_angle_beta   133.72441
_cell_angle_gamma  129.62755
_cell_volume       121.17720
_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 0.06293 0.46449 0.43890 1.00000
  Sb1 Sb 0.10851 0.88765 0.91099 1.00000
  H1 H 0.87269 0.94792 0.89340 1.00000
  H2 H 0.15782 0.46937 0.74743 1.00000
  H3 H 0.17169 0.82986 0.38378 1.00000
  H4 H 0.00630 0.18796 0.27137 1.00000
  H5 H 0.79636 0.44260 0.82365 1.00000
  H6 H 0.82370 0.77015 0.53047 1.00000
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