Navigation

HEAS Data Platform · Materials Science Database

Sn2HgAu7

Alexandria ALEX

Alex-ID: agm005869892 · Space group: I4/mmm (#139)

Basic Information

Formula
Sn2HgAu7
Alex-ID
agm005869892
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.75
ų
Cell a
4.1728
Å
Cell b
4.1728
Å
Cell c
12.6250
Å
α angle
99.51
°
β angle
99.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2HgAu7
Sn
2.00 · 20.0%
Hg
1.00 · 10.0%
Au
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-31.2289
eV
Raw total energy
-31.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_40_spg139

Decomposition

Au Hg SnAu

Computed at

2023-07-26 18:11:08.007346

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: agm005869892).

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 agm005869892
data_agm005869892
_cell_length_a     4.17284
_cell_length_b     4.17284
_cell_length_c     12.62499
_cell_angle_alpha  99.51240
_cell_angle_beta   99.51239
_cell_angle_gamma  89.99999
_cell_volume       213.74543
_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 0.66905 0.66905 0.33810 1.00000
  Sn2 Sn 0.33095 0.33095 0.66190 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.09024 0.59024 0.18048 1.00000
  Au2 Au 0.40976 0.90976 0.81952 1.00000
  Au3 Au 0.59024 0.09024 0.18048 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
  Au5 Au 0.75000 0.25000 0.50000 1.00000
  Au6 Au 0.90976 0.40976 0.81952 1.00000
  Au7 Au 0.25000 0.75000 0.50000 1.00000
Get direct link