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GaSb3Au5

Alexandria ALEX

Alex-ID: agm072162001 · Space group: P1 (#1)

Basic Information

Formula
GaSb3Au5
Alex-ID
agm072162001
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.71
ų
Cell a
4.3250
Å
Cell b
6.7260
Å
Cell c
8.7742
Å
α angle
73.03
°
β angle
121.36
°
γ angle
107.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSb3Au5
Ga
1.00 · 11.1%
Sb
3.00 · 33.3%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-32.1225
eV
Raw total energy
-32.1225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1255_spg8

Decomposition

SbAu GaAu2

Computed at

2024-09-24 11:00:07.743727

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: agm072162001).

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 agm072162001
data_agm072162001
_cell_length_a     4.32504
_cell_length_b     6.72603
_cell_length_c     8.77423
_cell_angle_alpha  73.03051
_cell_angle_beta   121.36356
_cell_angle_gamma  107.82334
_cell_volume       204.71186
_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 0.71827 0.89047 0.87339 1.00000
  Sb1 Sb 0.78052 0.00643 0.37730 1.00000
  Sb2 Sb 0.21273 0.53409 0.55122 1.00000
  Sb3 Sb 0.44331 0.46029 0.07891 1.00000
  Au1 Au 0.42430 0.07705 0.99016 1.00000
  Au2 Au 0.17092 0.69171 0.20517 1.00000
  Au3 Au 0.79158 0.30624 0.78350 1.00000
  Au4 Au 0.00451 0.76080 0.72796 1.00000
  Au5 Au 0.45385 0.27292 0.41239 1.00000
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