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Si3Sb4Au7

Alexandria ALEX

Alex-ID: agm009798540 · Space group: P-1 (#2)

Basic Information

Formula
Si3Sb4Au7
Alex-ID
agm009798540
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
328.03
ų
Cell a
4.4299
Å
Cell b
6.6832
Å
Cell c
13.6122
Å
α angle
72.52
°
β angle
62.28
°
γ angle
68.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Sb4Au7
Si
3.00 · 21.4%
Sb
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
0.0810
eV/atom
Corrected total energy
-54.5656
eV
Raw total energy
-54.5656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_131_spg2

Decomposition

SbAu SiAu

Computed at

2024-04-06 15:05:40

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: agm009798540).

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 agm009798540
data_agm009798540
_cell_length_a     4.42986
_cell_length_b     6.68325
_cell_length_c     13.61217
_cell_angle_alpha  72.52163
_cell_angle_beta   62.27807
_cell_angle_gamma  68.64235
_cell_volume       328.02628
_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
  Si1 Si 0.07382 0.77138 0.87537 1.00000
  Si2 Si 0.92618 0.22862 0.12463 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.71495 0.60518 0.73388 1.00000
  Sb2 Sb 0.28505 0.39482 0.26612 1.00000
  Sb3 Sb 0.01504 0.01832 0.62664 1.00000
  Sb4 Sb 0.98496 0.98168 0.37336 1.00000
  Au1 Au 0.51761 0.27216 0.54484 1.00000
  Au2 Au 0.19299 0.83824 0.18097 1.00000
  Au3 Au 0.10957 0.55304 0.07468 1.00000
  Au4 Au 0.48239 0.72784 0.45516 1.00000
  Au5 Au 0.89043 0.44696 0.92532 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.80701 0.16176 0.81903 1.00000
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