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Ga6SbI12

Alexandria ALEX

Alex-ID: agm006111535 · Space group: R-3 (#148)

Basic Information

Formula
Ga6SbI12
Alex-ID
agm006111535
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
945.62
ų
Cell a
10.6250
Å
Cell b
10.6255
Å
Cell c
10.6256
Å
α angle
108.80
°
β angle
108.80
°
γ angle
108.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6SbI12
Ga
6.00 · 31.6%
Sb
1.00 · 5.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.3625
eV/atom
Corrected total energy
-47.7880
eV
Raw total energy
-47.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_224_spg148

Decomposition

GaI3 GaSb GaI2

Computed at

2023-08-26 00:00:16.451807

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: agm006111535).

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 agm006111535
data_agm006111535
_cell_length_a     10.62496
_cell_length_b     10.62549
_cell_length_c     10.62556
_cell_angle_alpha  108.79991
_cell_angle_beta   108.80328
_cell_angle_gamma  108.80276
_cell_volume       945.62325
_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
  Ga1 Ga 0.03619 0.20020 0.27227 1.00000
  Ga2 Ga 0.79981 0.72774 0.96382 1.00000
  Ga3 Ga 0.72774 0.96383 0.79982 1.00000
  Ga4 Ga 0.96381 0.79980 0.72773 1.00000
  Ga5 Ga 0.20019 0.27226 0.03618 1.00000
  Ga6 Ga 0.27226 0.03617 0.20018 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.26548 0.17753 0.46325 1.00000
  I2 I 0.17753 0.46326 0.26549 1.00000
  I3 I 0.46326 0.26548 0.17753 1.00000
  I4 I 0.73452 0.82247 0.53675 1.00000
  I5 I 0.82247 0.53674 0.73451 1.00000
  I6 I 0.53674 0.73452 0.82247 1.00000
  I7 I 0.14735 0.78569 0.62517 1.00000
  I8 I 0.37483 0.85265 0.21431 1.00000
  I9 I 0.21431 0.37483 0.85265 1.00000
  I10 I 0.85265 0.21431 0.37483 1.00000
  I11 I 0.62517 0.14735 0.78569 1.00000
  I12 I 0.78569 0.62517 0.14735 1.00000
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