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Zn2HgI4

Alexandria ALEX

Alex-ID: agm005999742 · Space group: I-42d (#122)

Basic Information

Formula
Zn2HgI4
Alex-ID
agm005999742
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
552.84
ų
Cell a
9.0957
Å
Cell b
9.0960
Å
Cell c
9.1231
Å
α angle
102.69
°
β angle
102.68
°
γ angle
124.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2HgI4
Zn
4.00 · 28.6%
Hg
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.3867
eV/atom
Corrected total energy
-23.6495
eV
Raw total energy
-23.6495
eV

Electronic Structure

Indirect band gap
1.4594
eV
Direct band gap
1.7322
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1258_spg122

Decomposition

Hg ZnI2

Computed at

2023-10-16 14:59:09

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: agm005999742).

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 agm005999742
data_agm005999742
_cell_length_a     9.09569
_cell_length_b     9.09600
_cell_length_c     9.12307
_cell_angle_alpha  102.69047
_cell_angle_beta   102.68485
_cell_angle_gamma  124.02268
_cell_volume       552.84237
_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 0.66941 0.87461 0.29492 1.00000
  Zn2 Zn 0.57963 0.37444 0.70505 1.00000
  Zn3 Zn 0.12461 0.41942 0.79497 1.00000
  Zn4 Zn 0.62445 0.32968 0.20506 1.00000
  Hg1 Hg 0.25029 0.75024 0.50006 1.00000
  Hg2 Hg 0.00024 0.00027 0.99993 1.00000
  I1 I 0.95886 0.59207 0.77129 1.00000
  I2 I 0.43164 0.15626 0.86691 1.00000
  I3 I 0.82083 0.18765 0.22879 1.00000
  I4 I 0.40623 0.18165 0.36689 1.00000
  I5 I 0.81476 0.03933 0.63306 1.00000
  I6 I 0.28935 0.56469 0.13309 1.00000
  I7 I 0.84208 0.70887 0.27121 1.00000
  I8 I 0.43762 0.57083 0.72878 1.00000
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