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ZnFeHg2

Alexandria ALEX

Alex-ID: agm004174841 · Space group: R-3m (#166)

Basic Information

Formula
ZnFeHg2
Alex-ID
agm004174841
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
74.40
ų
Cell a
9.4599
Å
Cell b
9.4599
Å
Cell c
9.4599
Å
α angle
18.49
°
β angle
18.49
°
γ angle
18.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFeHg2
Fe
1.00 · 25.0%
Hg
2.00 · 50.0%
Zn
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4404
eV/atom
Formation energy
0.4323
eV/atom
Corrected total energy
-8.7336
eV
Raw total energy
-8.7336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.1374
Total magnetisation
2.7156
μB

Additional Information

Prototype ID

ABC2_19_spg166

Decomposition

Zn9Fe4 Fe Hg

Computed at

2023-03-09 21:16:24.909225

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: agm004174841).

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 agm004174841
data_agm004174841
_cell_length_a     9.45995
_cell_length_b     9.45995
_cell_length_c     9.45995
_cell_angle_alpha  18.49274
_cell_angle_beta   18.49274
_cell_angle_gamma  18.49274
_cell_volume       74.40019
_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
  Fe1 Fe 0.75000 0.75000 0.75000 1.00000
  Hg1 Hg 0.00409 0.00409 0.00409 1.00000
  Hg2 Hg 0.49591 0.49591 0.49591 1.00000
  Zn1 Zn 0.25000 0.25000 0.25000 1.00000
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