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GaSbI

Alexandria ALEX

Alex-ID: agm005690964 · Space group: P2_1/c (#14)

Basic Information

Formula
GaSbI
Alex-ID
agm005690964
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
493.84
ų
Cell a
4.1513
Å
Cell b
9.5407
Å
Cell c
18.4467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
42.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSbI
Ga
4.00 · 33.3%
Sb
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
-0.1151
eV/atom
Corrected total energy
-36.1885
eV
Raw total energy
-36.1885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
1.0314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10840_spg14

Decomposition

GaI3 GaSb Sb

Computed at

2023-06-17 11:44:51.456318

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: agm005690964).

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 agm005690964
data_agm005690964
_cell_length_a     4.15126
_cell_length_b     9.54069
_cell_length_c     18.44665
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99996
_cell_angle_gamma  42.52740
_cell_volume       493.84103
_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 0.39743 0.90530 0.97218 1.00000
  Ga2 Ga 0.60257 0.59470 0.47218 1.00000
  Ga3 Ga 0.39743 0.40530 0.52782 1.00000
  Ga4 Ga 0.60257 0.09470 0.02782 1.00000
  Sb1 Sb 0.15697 0.55637 0.05129 1.00000
  Sb2 Sb 0.84303 0.94363 0.55129 1.00000
  Sb3 Sb 0.15697 0.05637 0.44871 1.00000
  Sb4 Sb 0.84303 0.44363 0.94871 1.00000
  I1 I 0.59477 0.58126 0.33343 1.00000
  I2 I 0.40523 0.91874 0.83343 1.00000
  I3 I 0.59477 0.08126 0.16657 1.00000
  I4 I 0.40523 0.41874 0.66657 1.00000
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