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SbAu3

Alexandria ALEX

Alex-ID: agm005498577 · Space group: Pm-3n (#223)

Basic Information

Formula
SbAu3
Alex-ID
agm005498577
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
163.69
ų
Cell a
5.4703
Å
Cell b
5.4703
Å
Cell c
5.4703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbAu3
Sb
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
0.1256
eV/atom
Corrected total energy
-26.9040
eV
Raw total energy
-26.9040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1920
eV
DOS at Fermi level
4.0328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

SbAu Au

Computed at

2023-03-19 03:44:58.939125

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: agm005498577).

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 agm005498577
data_agm005498577
_cell_length_a     5.47028
_cell_length_b     5.47028
_cell_length_c     5.47028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.69232
_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 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.75000 0.50000 0.00000 1.00000
  Au2 Au 0.25000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.75000 0.50000 1.00000
  Au4 Au 0.00000 0.25000 0.50000 1.00000
  Au5 Au 0.50000 0.00000 0.25000 1.00000
  Au6 Au 0.50000 0.00000 0.75000 1.00000
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