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Ga3SbAu3

Alexandria ALEX

Alex-ID: agm005403773 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Ga3SbAu3
Alex-ID
agm005403773
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
366.57
ų
Cell a
7.1568
Å
Cell b
7.1568
Å
Cell c
7.1568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3SbAu3
Sb
2.00 · 14.3%
Au
6.00 · 42.9%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4033
eV/atom
Formation energy
0.2072
eV/atom
Corrected total energy
-43.1836
eV
Raw total energy
-43.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3829
Total magnetisation
1.7199
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

GaSb Sb2Au GaAu

Computed at

2022-10-03 15:12:41

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: agm005403773).

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 agm005403773
data_agm005403773
_cell_length_a     7.15683
_cell_length_b     7.15683
_cell_length_c     7.15683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.57466
_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
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.25000 0.50000 1.00000
  Au2 Au 0.00000 0.75000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.75000 1.00000
  Au4 Au 0.75000 0.50000 0.00000 1.00000
  Au5 Au 0.50000 0.00000 0.25000 1.00000
  Au6 Au 0.25000 0.50000 0.00000 1.00000
  Ga1 Ga 0.25000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.25000 1.00000
  Ga3 Ga 0.50000 0.75000 0.00000 1.00000
  Ga4 Ga 0.75000 0.00000 0.50000 1.00000
  Ga5 Ga 0.00000 0.50000 0.75000 1.00000
  Ga6 Ga 0.50000 0.25000 0.00000 1.00000
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