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ZnHg

Alexandria ALEX

Alex-ID: agm021198461 · Space group: P-1 (#2)

Basic Information

Formula
ZnHg
Alex-ID
agm021198461
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.01
ų
Cell a
4.4560
Å
Cell b
4.4514
Å
Cell c
17.1567
Å
α angle
85.19
°
β angle
98.80
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHg
Zn
6.00 · 50.0%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
0.1138
eV/atom
Corrected total energy
-8.4696
eV
Raw total energy
-8.4696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
4.1707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_12163_spg2

Decomposition

Hg Zn

Computed at

2025-04-14 15:45:06

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: agm021198461).

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 agm021198461
data_agm021198461
_cell_length_a     4.45601
_cell_length_b     4.45140
_cell_length_c     17.15670
_cell_angle_alpha  85.18679
_cell_angle_beta   98.80370
_cell_angle_gamma  120.07685
_cell_volume       291.01039
_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 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.67009 0.83930 0.99959 1.00000
  Zn4 Zn 0.33939 0.16746 0.50244 1.00000
  Zn5 Zn 0.66061 0.83254 0.49756 1.00000
  Zn6 Zn 0.32991 0.16070 0.00041 1.00000
  Hg1 Hg 0.24166 0.85790 0.25027 1.00000
  Hg2 Hg 0.75834 0.14210 0.74973 1.00000
  Hg3 Hg 0.51873 0.52773 0.15227 1.00000
  Hg4 Hg 0.48127 0.47227 0.84773 1.00000
  Hg5 Hg 0.03614 0.81190 0.65161 1.00000
  Hg6 Hg 0.96386 0.18810 0.34839 1.00000
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