Navigation

HEAS Data Platform · Materials Science Database

ZnHg3

Alexandria ALEX

Alex-ID: agm005489690 · Space group: Cmcm (#63)

Basic Information

Formula
ZnHg3
Alex-ID
agm005489690
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.78
ų
Cell a
6.8824
Å
Cell b
6.8824
Å
Cell c
4.3483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.81
°

Composition

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

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
0.1339
eV/atom
Corrected total energy
-3.6510
eV
Raw total energy
-3.6510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2664
eV
DOS at Fermi level
2.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_30_spg63

Decomposition

Hg Zn

Computed at

2023-03-19 05:16:04.232983

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: agm005489690).

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 agm005489690
data_agm005489690
_cell_length_a     6.88243
_cell_length_b     6.88243
_cell_length_c     4.34826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.81339
_cell_volume       193.77501
_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 0.69417 0.30583 0.25000 1.00000
  Zn2 Zn 0.30583 0.69417 0.75000 1.00000
  Hg1 Hg 0.39924 0.18119 0.75000 1.00000
  Hg2 Hg 0.87812 0.12188 0.75000 1.00000
  Hg3 Hg 0.18119 0.39924 0.25000 1.00000
  Hg4 Hg 0.81881 0.60076 0.75000 1.00000
  Hg5 Hg 0.12188 0.87812 0.25000 1.00000
  Hg6 Hg 0.60076 0.81881 0.25000 1.00000
Get direct link