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ZnHg4

Alexandria ALEX

Alex-ID: agm005545210 · Space group: P4/mcc (#124)

Basic Information

Formula
ZnHg4
Alex-ID
agm005545210
Elements
2
Sites
10
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
252.86
ų
Cell a
6.2492
Å
Cell b
6.3615
Å
Cell c
6.3607
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHg4
Zn
2.00 · 20.0%
Hg
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.1121
eV/atom
Corrected total energy
-4.3225
eV
Raw total energy
-4.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
1.1866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_102_spg124

Decomposition

Hg Zn

Computed at

2023-05-29 03:43:53.694627

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: agm005545210).

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 agm005545210
data_agm005545210
_cell_length_a     6.24917
_cell_length_b     6.36145
_cell_length_c     6.36066
_cell_angle_alpha  89.99937
_cell_angle_beta   89.98176
_cell_angle_gamma  89.99999
_cell_volume       252.86023
_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 0.75000 0.50001 0.50000 1.00000
  Zn2 Zn 0.25000 0.49999 0.50000 1.00000
  Hg1 Hg 0.50014 0.69798 0.15955 1.00000
  Hg2 Hg 0.99986 0.69798 0.84045 1.00000
  Hg3 Hg 0.00012 0.84062 0.30180 1.00000
  Hg4 Hg 0.49988 0.84062 0.69819 1.00000
  Hg5 Hg 0.99988 0.15938 0.69820 1.00000
  Hg6 Hg 0.50012 0.15938 0.30181 1.00000
  Hg7 Hg 0.00014 0.30202 0.15955 1.00000
  Hg8 Hg 0.49986 0.30202 0.84045 1.00000
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