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SnHg5Au3

Alexandria ALEX

Alex-ID: agm005963794 · Space group: C2/m (#12)

Basic Information

Formula
SnHg5Au3
Alex-ID
agm005963794
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.95
ų
Cell a
7.0328
Å
Cell b
7.0328
Å
Cell c
10.8054
Å
α angle
104.88
°
β angle
104.88
°
γ angle
94.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHg5Au3
Sn
2.00 · 11.1%
Hg
10.00 · 55.6%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.0853
eV/atom
Corrected total energy
-29.7438
eV
Raw total energy
-29.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
4.9915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_232_spg12

Decomposition

Au Hg SnAu

Computed at

2023-08-01 10:24:19.452468

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: agm005963794).

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 agm005963794
data_agm005963794
_cell_length_a     7.03279
_cell_length_b     7.03279
_cell_length_c     10.80537
_cell_angle_alpha  104.87909
_cell_angle_beta   104.87914
_cell_angle_gamma  94.66916
_cell_volume       492.94657
_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 0.75329 0.75329 0.75055 1.00000
  Sn2 Sn 0.24671 0.24671 0.24945 1.00000
  Hg1 Hg 0.20529 0.68389 0.32016 1.00000
  Hg2 Hg 0.26573 0.73427 0.00000 1.00000
  Hg3 Hg 0.76988 0.76988 0.10666 1.00000
  Hg4 Hg 0.73414 0.73414 0.39575 1.00000
  Hg5 Hg 0.26586 0.26586 0.60425 1.00000
  Hg6 Hg 0.23012 0.23012 0.89334 1.00000
  Hg7 Hg 0.68389 0.20529 0.32016 1.00000
  Hg8 Hg 0.73427 0.26573 1.00000 1.00000
  Hg9 Hg 0.79471 0.31611 0.67984 1.00000
  Hg10 Hg 0.31611 0.79471 0.67984 1.00000
  Au1 Au 0.51776 0.51776 0.85398 1.00000
  Au2 Au 0.01984 0.01984 0.35698 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.48224 0.48224 0.14602 1.00000
  Au6 Au 0.98016 0.98016 0.64302 1.00000
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