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GaSbBr

Alexandria ALEX

Alex-ID: agm005690954 · Space group: Pnma (#62)

Basic Information

Formula
GaSbBr
Alex-ID
agm005690954
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
395.52
ų
Cell a
4.1741
Å
Cell b
7.9857
Å
Cell c
11.8657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSbBr
Ga
4.00 · 33.3%
Sb
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-38.3194
eV
Raw total energy
-38.3194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_302_spg62

Decomposition

GaBr2 GaSb Sb

Computed at

2023-06-17 09:41:39.381112

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: agm005690954).

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 agm005690954
data_agm005690954
_cell_length_a     4.17409
_cell_length_b     7.98567
_cell_length_c     11.86566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       395.51668
_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 0.75000 0.83788 0.78366 1.00000
  Ga2 Ga 0.25000 0.66212 0.28366 1.00000
  Ga3 Ga 0.75000 0.33788 0.71634 1.00000
  Ga4 Ga 0.25000 0.16212 0.21634 1.00000
  Sb1 Sb 0.25000 0.46845 0.07991 1.00000
  Sb2 Sb 0.75000 0.03155 0.57991 1.00000
  Sb3 Sb 0.25000 0.96845 0.42009 1.00000
  Sb4 Sb 0.75000 0.53155 0.92009 1.00000
  Br1 Br 0.75000 0.46227 0.35245 1.00000
  Br2 Br 0.25000 0.03773 0.85245 1.00000
  Br3 Br 0.75000 0.96227 0.14755 1.00000
  Br4 Br 0.25000 0.53773 0.64755 1.00000
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