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Sn3HgAu2

Alexandria ALEX

Alex-ID: agm039614715 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sn3HgAu2
Alex-ID
agm039614715
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
292.89
ų
Cell a
4.3069
Å
Cell b
5.7261
Å
Cell c
11.8764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3HgAu2
Sn
6.00 · 50.0%
Hg
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.0735
eV/atom
Corrected total energy
-38.7309
eV
Raw total energy
-38.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
3.3590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2190_spg12

Decomposition

Sn2Au Hg SnAu

Computed at

2025-04-14 08:34:46

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: agm039614715).

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 agm039614715
data_agm039614715
_cell_length_a     4.30685
_cell_length_b     5.72614
_cell_length_c     11.87639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.89151
_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 0.50000 0.63883 0.55767 1.00000
  Sn2 Sn 0.50000 0.13883 0.44233 1.00000
  Sn3 Sn 0.00000 0.63447 0.35157 1.00000
  Sn4 Sn 0.00000 0.13447 0.64843 1.00000
  Sn5 Sn 0.50000 0.36337 0.14261 1.00000
  Sn6 Sn 0.50000 0.86337 0.85739 1.00000
  Hg1 Hg 0.00000 0.37074 0.95118 1.00000
  Hg2 Hg 0.00000 0.87074 0.04882 1.00000
  Au1 Au 0.00000 0.66343 0.72037 1.00000
  Au2 Au 0.00000 0.16343 0.27963 1.00000
  Au3 Au 0.50000 0.32870 0.77800 1.00000
  Au4 Au 0.50000 0.82870 0.22200 1.00000
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