Navigation

HEAS Data Platform · Materials Science Database

Sn6Hg3As2Au

Alexandria ALEX

Alex-ID: agm004635459 · Space group: C2/m (#12)

Basic Information

Formula
Sn6Hg3As2Au
Alex-ID
agm004635459
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.21
ų
Cell a
7.2023
Å
Cell b
7.2023
Å
Cell c
7.5400
Å
α angle
99.32
°
β angle
99.32
°
γ angle
120.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn6Hg3As2Au
Sn
6.00 · 50.0%
Hg
3.00 · 25.0%
As
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.0123
eV/atom
Corrected total energy
-37.8242
eV
Raw total energy
-37.8242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sn4As3 Sn2Au Sn Hg

Computed at

2022-06-26 07:14:28.428145

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: agm004635459).

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 agm004635459
data_agm004635459
_cell_length_a     7.20231
_cell_length_b     7.20231
_cell_length_c     7.54005
_cell_angle_alpha  99.31643
_cell_angle_beta   99.31643
_cell_angle_gamma  120.59204
_cell_volume       318.21266
_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 0.92987 0.60158 0.78418 1.00000
  Sn2 Sn 0.74857 0.74857 0.22283 1.00000
  Sn3 Sn 0.07013 0.39842 0.21582 1.00000
  Sn4 Sn 0.60158 0.92987 0.78418 1.00000
  Sn5 Sn 0.25143 0.25143 0.77717 1.00000
  Sn6 Sn 0.39842 0.07013 0.21582 1.00000
  Hg1 Hg 0.17337 0.82663 0.50000 1.00000
  Hg2 Hg 0.82663 0.17337 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33671 0.66329 0.00000 1.00000
  As2 As 0.66329 0.33671 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link