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Sn3Bi3Au8

Alexandria ALEX

Alex-ID: agm005686841 · Space group: C2/m (#12)

Basic Information

Formula
Sn3Bi3Au8
Alex-ID
agm005686841
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.49
ų
Cell a
4.9600
Å
Cell b
8.6173
Å
Cell c
9.5116
Å
α angle
63.95
°
β angle
74.89
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3Bi3Au8
Sn
3.00 · 21.4%
Bi
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.0576
eV/atom
Corrected total energy
-50.6761
eV
Raw total energy
-50.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_73_spg12

Decomposition

Sn2BiAu3 BiAu2 Au

Computed at

2023-06-29 12:27:24.027223

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: agm005686841).

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 agm005686841
data_agm005686841
_cell_length_a     4.96001
_cell_length_b     8.61727
_cell_length_c     9.51158
_cell_angle_alpha  63.94527
_cell_angle_beta   74.88632
_cell_angle_gamma  73.27403
_cell_volume       345.48567
_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 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.67706 0.66822 0.97766 1.00000
  Sn3 Sn 0.32294 0.33178 0.02234 1.00000
  Bi1 Bi 0.31829 0.80816 0.55527 1.00000
  Bi2 Bi 0.68171 0.19184 0.44473 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.12379 0.12308 0.62934 1.00000
  Au2 Au 0.87621 0.87692 0.37066 1.00000
  Au3 Au 0.87086 0.40233 0.85596 1.00000
  Au4 Au 0.12914 0.59767 0.14404 1.00000
  Au5 Au 0.55301 0.58001 0.31397 1.00000
  Au6 Au 0.44699 0.41999 0.68603 1.00000
  Au7 Au 0.41579 0.96878 0.19964 1.00000
  Au8 Au 0.58421 0.03122 0.80036 1.00000
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