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Zn2In2Hg3

Alexandria ALEX

Alex-ID: agm009199523 · Space group: C2/m (#12)

Basic Information

Formula
Zn2In2Hg3
Alex-ID
agm009199523
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.17
ų
Cell a
3.5950
Å
Cell b
7.3536
Å
Cell c
8.5078
Å
α angle
128.24
°
β angle
89.54
°
γ angle
105.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2In2Hg3
Zn
2.00 · 28.6%
In
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-8.4925
eV
Raw total energy
-8.4925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
2.0325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

Zn In Hg

Computed at

2024-03-08 22:00:15.348155

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: agm009199523).

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 agm009199523
data_agm009199523
_cell_length_a     3.59505
_cell_length_b     7.35361
_cell_length_c     8.50785
_cell_angle_alpha  128.24045
_cell_angle_beta   89.54059
_cell_angle_gamma  105.00057
_cell_volume       167.16686
_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 0.78824 0.57150 0.93641 1.00000
  Zn2 Zn 0.21176 0.42850 0.06359 1.00000
  In1 In 0.48463 0.97205 0.29910 1.00000
  In2 In 0.51537 0.02795 0.70090 1.00000
  Hg1 Hg 0.22437 0.44586 0.62207 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.77563 0.55414 0.37793 1.00000
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