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Sn12HgAu4

Alexandria ALEX

Alex-ID: agm006010993 · Space group: Im-3 (#204)

Basic Information

Formula
Sn12HgAu4
Alex-ID
agm006010993
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
462.96
ų
Cell a
8.4409
Å
Cell b
8.4409
Å
Cell c
8.4409
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn12HgAu4
Sn
12.00 · 70.6%
Hg
1.00 · 5.9%
Au
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.0567
eV/atom
Corrected total energy
-62.4678
eV
Raw total energy
-62.4678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Sn2Au Sn Hg

Computed at

2023-08-07 16:52:51.969950

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: agm006010993).

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 agm006010993
data_agm006010993
_cell_length_a     8.44092
_cell_length_b     8.44089
_cell_length_c     8.44087
_cell_angle_alpha  109.47103
_cell_angle_beta   109.47155
_cell_angle_gamma  109.47149
_cell_volume       462.95717
_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 0.84759 0.34562 0.19322 1.00000
  Sn2 Sn 0.34562 0.49803 0.15241 1.00000
  Sn3 Sn 0.80679 0.15241 0.65438 1.00000
  Sn4 Sn 0.34562 0.19322 0.84759 1.00000
  Sn5 Sn 0.19321 0.84759 0.34562 1.00000
  Sn6 Sn 0.65438 0.50197 0.84759 1.00000
  Sn7 Sn 0.49803 0.15241 0.34562 1.00000
  Sn8 Sn 0.50197 0.84759 0.65438 1.00000
  Sn9 Sn 0.65438 0.80678 0.15241 1.00000
  Sn10 Sn 0.84759 0.65438 0.50197 1.00000
  Sn11 Sn 0.15241 0.34562 0.49803 1.00000
  Sn12 Sn 0.15241 0.65438 0.80679 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.00000 0.00000 0.50000 1.00000
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