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Sn2SbAu6

Alexandria ALEX

Alex-ID: agm005667199 · Space group: C2/m (#12)

Basic Information

Formula
Sn2SbAu6
Alex-ID
agm005667199
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.26
ų
Cell a
5.1447
Å
Cell b
5.0977
Å
Cell c
10.5121
Å
α angle
121.57
°
β angle
90.00
°
γ angle
120.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2SbAu6
Sn
2.00 · 22.2%
Sb
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.0539
eV/atom
Corrected total energy
-32.2772
eV
Raw total energy
-32.2772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_701_spg12

Decomposition

SnSbAu2 Au SnAu

Computed at

2023-07-09 14:57:44.012524

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: agm005667199).

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 agm005667199
data_agm005667199
_cell_length_a     5.14469
_cell_length_b     5.09775
_cell_length_c     10.51210
_cell_angle_alpha  121.57094
_cell_angle_beta   90.00000
_cell_angle_gamma  120.30510
_cell_volume       189.26052
_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 0.73872 0.47745 0.86010 1.00000
  Sn2 Sn 0.26128 0.52255 0.13990 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.01961 0.03923 0.79714 1.00000
  Au2 Au 0.62245 0.24489 0.17242 1.00000
  Au3 Au 0.37755 0.75511 0.82758 1.00000
  Au4 Au 0.63994 0.27989 0.46839 1.00000
  Au5 Au 0.36006 0.72011 0.53161 1.00000
  Au6 Au 0.98039 0.96077 0.20286 1.00000
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