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Sn5Au4

Alexandria ALEX

Alex-ID: agm005536723 · Space group: C2/m (#12)

Basic Information

Formula
Sn5Au4
Alex-ID
agm005536723
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.89
ų
Cell a
3.8459
Å
Cell b
10.8109
Å
Cell c
8.5730
Å
α angle
129.09
°
β angle
117.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn5Au4
Sn
5.00 · 55.6%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.0150
eV/atom
Corrected total energy
-33.2586
eV
Raw total energy
-33.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
2.9556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_138_spg12

Decomposition

Sn2Au SnAu

Computed at

2023-05-28 09:12:10.421677

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: agm005536723).

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 agm005536723
data_agm005536723
_cell_length_a     3.84586
_cell_length_b     10.81094
_cell_length_c     8.57298
_cell_angle_alpha  129.08972
_cell_angle_beta   117.61802
_cell_angle_gamma  89.99872
_cell_volume       221.89343
_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 1.00000 0.01409 0.00000 1.00000
  Sn2 Sn 0.00000 0.31925 1.00000 1.00000
  Sn3 Sn 0.00000 0.66667 0.00000 1.00000
  Sn4 Sn 0.90817 0.36285 0.39237 1.00000
  Sn5 Sn 0.09183 0.97048 0.60763 1.00000
  Au1 Au 0.77521 0.60833 0.26629 1.00000
  Au2 Au 0.77521 0.99129 0.26629 1.00000
  Au3 Au 0.22479 0.72500 0.73371 1.00000
  Au4 Au 0.22479 0.34204 0.73371 1.00000
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