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In2Sn4Hg5

Alexandria ALEX

Alex-ID: agm005682011 · Space group: Immm (#71)

Basic Information

Formula
In2Sn4Hg5
Alex-ID
agm005682011
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
319.59
ų
Cell a
3.1516
Å
Cell b
10.6506
Å
Cell c
11.0223
Å
α angle
118.89
°
β angle
98.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sn4Hg5
In
2.00 · 18.2%
Sn
4.00 · 36.4%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
0.0879
eV/atom
Corrected total energy
-22.3883
eV
Raw total energy
-22.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0537
eV
DOS at Fermi level
3.4435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_584_spg71

Decomposition

In Sn Hg

Computed at

2023-06-21 16:03:50.202683

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: agm005682011).

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 agm005682011
data_agm005682011
_cell_length_a     3.15163
_cell_length_b     10.65064
_cell_length_c     11.02234
_cell_angle_alpha  118.89062
_cell_angle_beta   98.21948
_cell_angle_gamma  90.00000
_cell_volume       319.59097
_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 0.75194 0.75194 0.50388 1.00000
  In2 In 0.24806 0.24806 0.49612 1.00000
  Sn1 Sn 1.00000 0.26863 1.00000 1.00000
  Sn2 Sn 0.41084 0.41084 0.82169 1.00000
  Sn3 Sn 0.00000 0.73137 0.00000 1.00000
  Sn4 Sn 0.58916 0.58916 0.17831 1.00000
  Hg1 Hg 0.16392 0.39818 0.32785 1.00000
  Hg2 Hg 0.16392 0.92967 0.32785 1.00000
  Hg3 Hg 0.83608 0.07033 0.67215 1.00000
  Hg4 Hg 0.83608 0.60182 0.67215 1.00000
  Hg5 Hg 0.50000 0.00000 0.00000 1.00000
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