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Sn7Au3

Alexandria ALEX

Alex-ID: agm007802942 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Sn7Au3
Alex-ID
agm007802942
Elements
2
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
515.71
ų
Cell a
8.7500
Å
Cell b
8.7500
Å
Cell c
8.7500
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn7Au3
Sn
14.00 · 70.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-76.5018
eV
Raw total energy
-76.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_24_spg229

Decomposition

Sn2Au Sn

Computed at

2024-06-27 14:32:40.890414

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: agm007802942).

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 agm007802942
data_agm007802942
_cell_length_a     8.75000
_cell_length_b     8.75000
_cell_length_c     8.75000
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       515.70568
_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
  Sn1 Sn 0.50000 0.75000 0.25000 1.00000
  Sn2 Sn 0.50000 0.25000 0.75000 1.00000
  Sn3 Sn 0.25000 0.50000 0.75000 1.00000
  Sn4 Sn 0.75000 0.50000 0.25000 1.00000
  Sn5 Sn 0.75000 0.25000 0.50000 1.00000
  Sn6 Sn 0.25000 0.75000 0.50000 1.00000
  Sn7 Sn 0.33244 0.33244 0.33244 1.00000
  Sn8 Sn 0.00000 0.00000 0.66756 1.00000
  Sn9 Sn 0.00000 0.66756 0.00000 1.00000
  Sn10 Sn 0.66756 0.00000 0.00000 1.00000
  Sn11 Sn 0.00000 0.00000 0.33244 1.00000
  Sn12 Sn 0.66756 0.66756 0.66756 1.00000
  Sn13 Sn 0.00000 0.33244 0.00000 1.00000
  Sn14 Sn 0.33244 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.33164 0.33164 1.00000
  Au2 Au 0.00000 0.66836 0.66836 1.00000
  Au3 Au 0.33164 0.00000 0.33164 1.00000
  Au4 Au 0.66836 0.00000 0.66836 1.00000
  Au5 Au 0.33164 0.33164 0.00000 1.00000
  Au6 Au 0.66836 0.66836 0.00000 1.00000
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