Navigation

HEAS Data Platform · Materials Science Database

GaSb2H7

Alexandria ALEX

Alex-ID: agm006201004 · Space group: P1 (#1)

Basic Information

Formula
GaSb2H7
Alex-ID
agm006201004
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.49
ų
Cell a
6.6151
Å
Cell b
5.6735
Å
Cell c
6.6805
Å
α angle
122.56
°
β angle
61.59
°
γ angle
120.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSb2H7
H
7.00 · 70.0%
Ga
1.00 · 10.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2679
eV/atom
Formation energy
0.1983
eV/atom
Corrected total energy
-31.9693
eV
Raw total energy
-31.9693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2818
eV
DOS at Fermi level
1.4173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1485_spg1

Decomposition

SbH3 GaSb GaH6

Computed at

2024-02-07 06:12:19

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: agm006201004).

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 agm006201004
data_agm006201004
_cell_length_a     6.61511
_cell_length_b     5.67349
_cell_length_c     6.68049
_cell_angle_alpha  122.56094
_cell_angle_beta   61.58868
_cell_angle_gamma  120.75703
_cell_volume       174.49065
_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 0.08897 0.68793 0.16741 1.00000
  H2 H 0.91386 0.75081 0.61327 1.00000
  H3 H 0.47490 0.66079 0.75527 1.00000
  H4 H 0.83166 0.11834 0.45376 1.00000
  H5 H 0.36066 0.86374 0.54173 1.00000
  H6 H 0.61000 0.17500 0.27851 1.00000
  H7 H 0.01306 0.39787 0.71530 1.00000
  Ga1 Ga 0.19321 0.55016 0.87969 1.00000
  Sb1 Sb 0.09420 0.97375 0.81334 1.00000
  Sb2 Sb 0.65187 0.87901 0.24989 1.00000
Get direct link