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Zn2HgI6

Alexandria ALEX

Alex-ID: agm005677403 · Space group: P-1 (#2)

Basic Information

Formula
Zn2HgI6
Alex-ID
agm005677403
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
412.86
ų
Cell a
4.2849
Å
Cell b
10.5811
Å
Cell c
10.0136
Å
α angle
104.15
°
β angle
107.14
°
γ angle
75.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2HgI6
Zn
2.00 · 22.2%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.4643
eV/atom
Corrected total energy
-16.3966
eV
Raw total energy
-16.3966
eV

Electronic Structure

Indirect band gap
2.1694
eV
Direct band gap
2.2499
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3458_spg2

Decomposition

HgI2 ZnI2

Computed at

2023-07-10 18:23:32.741988

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: agm005677403).

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 agm005677403
data_agm005677403
_cell_length_a     4.28487
_cell_length_b     10.58111
_cell_length_c     10.01365
_cell_angle_alpha  104.15279
_cell_angle_beta   107.13890
_cell_angle_gamma  75.52955
_cell_volume       412.85699
_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 0.93589 0.66685 0.55140 1.00000
  Zn2 Zn 0.06411 0.33315 0.44860 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  I1 I 0.37030 0.82531 0.59841 1.00000
  I2 I 0.96872 0.18297 0.91992 1.00000
  I3 I 0.84592 0.52106 0.29165 1.00000
  I4 I 0.03128 0.81703 0.08008 1.00000
  I5 I 0.62970 0.17469 0.40159 1.00000
  I6 I 0.15408 0.47894 0.70835 1.00000
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