Navigation

HEAS Data Platform · Materials Science Database

In3(SnHg)4

Alexandria ALEX

Alex-ID: agm005706319 · Space group: P-1 (#2)

Basic Information

Formula
In3(SnHg)4
Alex-ID
agm005706319
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.02
ų
Cell a
3.1936
Å
Cell b
8.2425
Å
Cell c
13.8640
Å
α angle
123.41
°
β angle
93.37
°
γ angle
95.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(SnHg)4
In
3.00 · 27.3%
Sn
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
0.0576
eV/atom
Corrected total energy
-25.1299
eV
Raw total energy
-25.1299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_204_spg2

Decomposition

In Sn Hg

Computed at

2023-06-30 01:50:49.163165

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: agm005706319).

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 agm005706319
data_agm005706319
_cell_length_a     3.19361
_cell_length_b     8.24250
_cell_length_c     13.86404
_cell_angle_alpha  123.41282
_cell_angle_beta   93.37008
_cell_angle_gamma  95.95753
_cell_volume       300.01628
_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 0.84384 0.98396 0.18656 1.00000
  In2 In 0.15616 0.01604 0.81344 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.47163 0.42163 0.36248 1.00000
  Sn2 Sn 0.48304 0.30718 0.73450 1.00000
  Sn3 Sn 0.51696 0.69282 0.26550 1.00000
  Sn4 Sn 0.52837 0.57837 0.63752 1.00000
  Hg1 Hg 0.43711 0.22951 0.08338 1.00000
  Hg2 Hg 0.56289 0.77049 0.91662 1.00000
  Hg3 Hg 0.49288 0.86799 0.54976 1.00000
  Hg4 Hg 0.50712 0.13201 0.45024 1.00000
Get direct link