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Sb5Au3

Alexandria ALEX

Alex-ID: agm005490080 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sb5Au3
Alex-ID
agm005490080
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
198.70
ų
Cell a
6.9906
Å
Cell b
6.9906
Å
Cell c
4.3089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb5Au3
Sb
5.00 · 62.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
0.1719
eV/atom
Corrected total energy
-29.0691
eV
Raw total energy
-29.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
4.6306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

SbAu Sb2Au

Computed at

2023-03-19 03:45:36.381327

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: agm005490080).

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 agm005490080
data_agm005490080
_cell_length_a     6.99059
_cell_length_b     6.99059
_cell_length_c     4.30892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.33026
_cell_volume       198.69942
_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 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.27179 0.27179 0.50000 1.00000
  Sb5 Sb 0.72821 0.72821 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.70814 0.29186 0.50000 1.00000
  Au3 Au 0.29186 0.70814 0.50000 1.00000
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