Navigation

HEAS Data Platform · Materials Science Database

In7Sn4Hg3

Alexandria ALEX

Alex-ID: agm009762287 · Space group: P-1 (#2)

Basic Information

Formula
In7Sn4Hg3
Alex-ID
agm009762287
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.62
ų
Cell a
4.1443
Å
Cell b
8.7986
Å
Cell c
13.0688
Å
α angle
122.90
°
β angle
99.40
°
γ angle
79.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Sn4Hg3
In
7.00 · 50.0%
Sn
4.00 · 28.6%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
0.0781
eV/atom
Corrected total energy
-35.3880
eV
Raw total energy
-35.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_156_spg2

Decomposition

In Sn Hg

Computed at

2024-04-18 02:51:50.935625

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: agm009762287).

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 agm009762287
data_agm009762287
_cell_length_a     4.14429
_cell_length_b     8.79858
_cell_length_c     13.06884
_cell_angle_alpha  122.90044
_cell_angle_beta   99.39877
_cell_angle_gamma  79.95062
_cell_volume       392.61669
_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
  In1 In 0.38076 0.21891 0.92701 1.00000
  In2 In 0.51041 0.31024 0.23022 1.00000
  In3 In 0.76921 0.85990 0.35343 1.00000
  In4 In 0.61924 0.78109 0.07299 1.00000
  In5 In 0.23079 0.14010 0.64657 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.48959 0.68976 0.76978 1.00000
  Sn1 Sn 0.62371 0.28291 0.54117 1.00000
  Sn2 Sn 0.37629 0.71709 0.45883 1.00000
  Sn3 Sn 0.85438 0.92174 0.70987 1.00000
  Sn4 Sn 0.14562 0.07826 0.29013 1.00000
  Hg1 Hg 0.89148 0.48038 0.12704 1.00000
  Hg2 Hg 0.10852 0.51962 0.87296 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
Get direct link