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Sn4HgAu

Alexandria ALEX

Alex-ID: agm005758845 · Space group: C2/c (#15)

Basic Information

Formula
Sn4HgAu
Alex-ID
agm005758845
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.02
ų
Cell a
6.2574
Å
Cell b
6.4938
Å
Cell c
8.9093
Å
α angle
111.37
°
β angle
107.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4HgAu
Sn
8.00 · 66.7%
Hg
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-39.1714
eV
Raw total energy
-39.1714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
5.8018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3725_spg15

Decomposition

Sn2Au Sn Hg

Computed at

2023-07-31 10:37:36.281526

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: agm005758845).

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 agm005758845
data_agm005758845
_cell_length_a     6.25740
_cell_length_b     6.49376
_cell_length_c     8.90930
_cell_angle_alpha  111.37294
_cell_angle_beta   107.03000
_cell_angle_gamma  89.99997
_cell_volume       320.01721
_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 0.05302 0.33865 0.82527 1.00000
  Sn2 Sn 0.44698 0.51339 0.17473 1.00000
  Sn3 Sn 0.94698 0.66135 0.17473 1.00000
  Sn4 Sn 0.55302 0.48661 0.82527 1.00000
  Sn5 Sn 0.95769 0.69141 0.64651 1.00000
  Sn6 Sn 0.54231 0.04490 0.35349 1.00000
  Sn7 Sn 0.04231 0.30859 0.35349 1.00000
  Sn8 Sn 0.45769 0.95510 0.64651 1.00000
  Hg1 Hg 0.75000 0.04397 0.00000 1.00000
  Hg2 Hg 0.25000 0.95603 1.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
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