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ZnHg3

Alexandria ALEX

Alex-ID: agm005494595 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnHg3
Alex-ID
agm005494595
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.53
ų
Cell a
11.4677
Å
Cell b
11.4677
Å
Cell c
11.4677
Å
α angle
158.83
°
β angle
158.83
°
γ angle
30.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHg3
Zn
2.00 · 25.0%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
0.1603
eV/atom
Corrected total energy
-3.4400
eV
Raw total energy
-3.4400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Hg Zn

Computed at

2023-03-19 05:16:30.846981

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: agm005494595).

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 agm005494595
data_agm005494595
_cell_length_a     11.46771
_cell_length_b     11.46771
_cell_length_c     11.46771
_cell_angle_alpha  158.83180
_cell_angle_beta   158.83180
_cell_angle_gamma  30.11173
_cell_volume       196.53362
_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 0.37393 0.37393 0.00000 1.00000
  Zn2 Zn 0.62607 0.62607 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.75000 0.25000 0.50000 1.00000
  Hg4 Hg 0.25000 0.75000 0.50000 1.00000
  Hg5 Hg 0.12450 0.12450 0.00000 1.00000
  Hg6 Hg 0.87550 0.87550 0.00000 1.00000
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