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Sn2Hg3Au4

Alexandria ALEX

Alex-ID: agm005647488 · Space group: C2/m (#12)

Basic Information

Formula
Sn2Hg3Au4
Alex-ID
agm005647488
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.81
ų
Cell a
3.4712
Å
Cell b
6.8899
Å
Cell c
10.0415
Å
α angle
115.68
°
β angle
90.00
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Hg3Au4
Sn
2.00 · 22.2%
Hg
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-22.1432
eV
Raw total energy
-22.1432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
2.9032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_373_spg12

Decomposition

Au Hg SnAu

Computed at

2023-06-28 21:08:36.739693

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: agm005647488).

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 agm005647488
data_agm005647488
_cell_length_a     3.47116
_cell_length_b     6.88994
_cell_length_c     10.04145
_cell_angle_alpha  115.67873
_cell_angle_beta   90.00015
_cell_angle_gamma  104.59017
_cell_volume       207.80790
_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 0.68455 0.36909 0.32869 1.00000
  Sn2 Sn 0.31545 0.63091 0.67131 1.00000
  Hg1 Hg 0.60648 0.21294 0.73255 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.39352 0.78706 0.26745 1.00000
  Au1 Au 0.68970 0.37939 0.05322 1.00000
  Au2 Au 0.31030 0.62061 0.94678 1.00000
  Au3 Au 0.91190 0.82380 0.54060 1.00000
  Au4 Au 0.08810 0.17620 0.45940 1.00000
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