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Ga2SbH7

Alexandria ALEX

Alex-ID: agm006201007 · Space group: R-3m (#166)

Basic Information

Formula
Ga2SbH7
Alex-ID
agm006201007
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.52
ų
Cell a
6.5787
Å
Cell b
6.5547
Å
Cell c
4.9423
Å
α angle
131.67
°
β angle
48.46
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2SbH7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Sb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2595
eV/atom
Formation energy
0.2128
eV/atom
Corrected total energy
-30.7312
eV
Raw total energy
-30.7312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0754
eV
DOS at Fermi level
1.6885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_800_spg166

Decomposition

SbH3 GaSb GaH6

Computed at

2023-11-18 11:34:00

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: agm006201007).

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 agm006201007
data_agm006201007
_cell_length_a     6.57866
_cell_length_b     6.55472
_cell_length_c     4.94235
_cell_angle_alpha  131.67497
_cell_angle_beta   48.46188
_cell_angle_gamma  119.90088
_cell_volume       118.51898
_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 0.12871 0.77150 0.10201 1.00000
  H2 H 0.81724 0.93998 0.89245 1.00000
  H3 H 0.39103 0.51165 0.88887 1.00000
  H4 H 0.12886 0.20167 0.10525 1.00000
  H5 H 0.47319 0.85521 0.49718 1.00000
  H6 H 0.55588 0.20000 0.10431 1.00000
  H7 H 0.81829 0.50922 0.88616 1.00000
  Ga1 Ga 0.28896 0.04076 0.05174 1.00000
  Ga2 Ga 0.65702 0.67133 0.94349 1.00000
  Sb1 Sb 0.97322 0.35607 0.99671 1.00000
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