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SbAu3

Alexandria ALEX

Alex-ID: agm005543496 · Space group: C2/m (#12)

Basic Information

Formula
SbAu3
Alex-ID
agm005543496
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.34
ų
Cell a
6.3029
Å
Cell b
7.6001
Å
Cell c
5.5594
Å
α angle
133.12
°
β angle
109.76
°
γ angle
89.95
°

Composition

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

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
0.0544
eV/atom
Corrected total energy
-27.4737
eV
Raw total energy
-27.4737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
3.3151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_157_spg12

Decomposition

SbAu Au

Computed at

2023-05-29 19:55:01.295939

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: agm005543496).

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 agm005543496
data_agm005543496
_cell_length_a     6.30285
_cell_length_b     7.60014
_cell_length_c     5.55941
_cell_angle_alpha  133.12080
_cell_angle_beta   109.76479
_cell_angle_gamma  89.95120
_cell_volume       172.34493
_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 0.25606 0.23698 0.47338 1.00000
  Sb2 Sb 0.74394 0.76302 0.52662 1.00000
  Au1 Au 0.23676 0.72252 0.81422 1.00000
  Au2 Au 0.76324 0.27748 0.18578 1.00000
  Au3 Au 0.23692 0.09230 0.81431 1.00000
  Au4 Au 0.76308 0.90770 0.18569 1.00000
  Au5 Au 0.24872 0.60543 0.21045 1.00000
  Au6 Au 0.75128 0.39457 0.78955 1.00000
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