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Zn(In4Hg3)2

Alexandria ALEX

Alex-ID: agm072000447 · Space group: R-3 (#148)

Basic Information

Formula
Zn(In4Hg3)2
Alex-ID
agm072000447
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
411.23
ų
Cell a
7.9140
Å
Cell b
7.9140
Å
Cell c
7.9140
Å
α angle
107.14
°
β angle
107.14
°
γ angle
107.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(In4Hg3)2
Zn
1.00 · 6.7%
In
8.00 · 53.3%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
0.0908
eV/atom
Corrected total energy
-24.2396
eV
Raw total energy
-24.2396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_110_spg166

Decomposition

Zn In Hg

Computed at

2024-10-08 16:27:27.600294

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: agm072000447).

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 agm072000447
data_agm072000447
_cell_length_a     7.91398
_cell_length_b     7.91398
_cell_length_c     7.91398
_cell_angle_alpha  107.13752
_cell_angle_beta   107.13752
_cell_angle_gamma  107.13752
_cell_volume       411.23285
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33135 0.33135 0.33135 1.00000
  In2 In 0.66865 0.66865 0.66865 1.00000
  In3 In 0.18131 0.32235 0.90703 1.00000
  In4 In 0.90703 0.18131 0.32235 1.00000
  In5 In 0.32235 0.90703 0.18131 1.00000
  In6 In 0.81869 0.67765 0.09297 1.00000
  In7 In 0.09297 0.81869 0.67765 1.00000
  In8 In 0.67765 0.09297 0.81869 1.00000
  Hg1 Hg 0.60811 0.32500 0.14947 1.00000
  Hg2 Hg 0.14947 0.60811 0.32500 1.00000
  Hg3 Hg 0.32500 0.14947 0.60811 1.00000
  Hg4 Hg 0.39189 0.67500 0.85053 1.00000
  Hg5 Hg 0.85053 0.39189 0.67500 1.00000
  Hg6 Hg 0.67500 0.85053 0.39189 1.00000
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