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Zn5(HgI4)3

Alexandria ALEX

Alex-ID: agm001820751 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Zn5(HgI4)3
Alex-ID
agm001820751
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,949.06
ų
Cell a
15.6472
Å
Cell b
15.6472
Å
Cell c
15.6472
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5(HgI4)3
Hg
12.00 · 15.0%
Zn
20.00 · 25.0%
I
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
-0.2847
eV/atom
Corrected total energy
-127.0775
eV
Raw total energy
-127.0775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
65.5857
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

HgI Hg ZnI2

Computed at

2021-07-25 14:46:05.519568

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: agm001820751).

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 agm001820751
data_agm001820751
_cell_length_a     15.64715
_cell_length_b     15.64715
_cell_length_c     15.64715
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2949.06311
_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
  Hg1 Hg 0.75000 0.37500 0.12500 1.00000
  Hg2 Hg 0.87500 0.75000 0.12500 1.00000
  Hg3 Hg 0.37500 0.75000 0.62500 1.00000
  Hg4 Hg 0.25000 0.12500 0.37500 1.00000
  Hg5 Hg 0.87500 0.12500 0.25000 1.00000
  Hg6 Hg 0.37500 0.62500 0.25000 1.00000
  Hg7 Hg 0.62500 0.37500 0.75000 1.00000
  Hg8 Hg 0.12500 0.87500 0.75000 1.00000
  Hg9 Hg 0.75000 0.87500 0.62500 1.00000
  Hg10 Hg 0.62500 0.25000 0.37500 1.00000
  Hg11 Hg 0.12500 0.25000 0.87500 1.00000
  Hg12 Hg 0.25000 0.62500 0.87500 1.00000
  Zn1 Zn 0.12500 0.37500 0.25000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.37500 0.25000 0.12500 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Zn7 Zn 0.12500 0.75000 0.37500 1.00000
  Zn8 Zn 0.75000 0.12500 0.87500 1.00000
  Zn9 Zn 0.75000 0.62500 0.37500 1.00000
  Zn10 Zn 0.37500 0.12500 0.75000 1.00000
  Zn11 Zn 0.62500 0.87500 0.25000 1.00000
  Zn12 Zn 0.50000 0.50000 0.50000 1.00000
  Zn13 Zn 0.50000 0.00000 0.00000 1.00000
  Zn14 Zn 0.00000 0.00000 0.50000 1.00000
  Zn15 Zn 0.25000 0.37500 0.62500 1.00000
  Zn16 Zn 0.25000 0.87500 0.12500 1.00000
  Zn17 Zn 0.00000 0.50000 0.50000 1.00000
  Zn18 Zn 0.87500 0.25000 0.62500 1.00000
  Zn19 Zn 0.62500 0.75000 0.87500 1.00000
  Zn20 Zn 0.87500 0.62500 0.75000 1.00000
  I1 I 0.70099 0.11279 0.01965 1.00000
  I2 I 0.31866 0.51965 0.40686 1.00000
  I3 I 0.98035 0.38721 0.29901 1.00000
  I4 I 0.51965 0.20099 0.11279 1.00000
  I5 I 0.58820 0.70099 0.68134 1.00000
  I6 I 0.98035 0.59314 0.18134 1.00000
  I7 I 0.31866 0.79901 0.41180 1.00000
  I8 I 0.09314 0.91180 0.11279 1.00000
  I9 I 0.59314 0.98035 0.68134 1.00000
  I10 I 0.70099 0.58820 0.18134 1.00000
  I11 I 0.79901 0.48035 0.38721 1.00000
  I12 I 0.81866 0.90686 0.01965 1.00000
  I13 I 0.11279 0.70099 0.51965 1.00000
  I14 I 0.38721 0.40686 0.08820 1.00000
  I15 I 0.08820 0.90686 0.38721 1.00000
  I16 I 0.41180 0.11279 0.59314 1.00000
  I17 I 0.08820 0.18134 0.20099 1.00000
  I18 I 0.48035 0.68134 0.09314 1.00000
  I19 I 0.81866 0.91180 0.29901 1.00000
  I20 I 0.11279 0.41180 0.09314 1.00000
  I21 I 0.38721 0.98035 0.79901 1.00000
  I22 I 0.59314 0.61279 0.41180 1.00000
  I23 I 0.90686 0.81866 0.51965 1.00000
  I24 I 0.79901 0.31866 0.91180 1.00000
  I25 I 0.40686 0.38721 0.58820 1.00000
  I26 I 0.09314 0.18134 0.48035 1.00000
  I27 I 0.20099 0.68134 0.08820 1.00000
  I28 I 0.18134 0.08820 0.70099 1.00000
  I29 I 0.61279 0.01965 0.20099 1.00000
  I30 I 0.88721 0.58820 0.90686 1.00000
  I31 I 0.51965 0.31866 0.90686 1.00000
  I32 I 0.58820 0.88721 0.40686 1.00000
  I33 I 0.91180 0.81866 0.79901 1.00000
  I34 I 0.91180 0.09314 0.61279 1.00000
  I35 I 0.88721 0.29901 0.48035 1.00000
  I36 I 0.18134 0.09314 0.98035 1.00000
  I37 I 0.61279 0.59314 0.91180 1.00000
  I38 I 0.40686 0.01965 0.31866 1.00000
  I39 I 0.29901 0.41180 0.81866 1.00000
  I40 I 0.20099 0.51965 0.61279 1.00000
  I41 I 0.90686 0.08820 0.88721 1.00000
  I42 I 0.68134 0.20099 0.58820 1.00000
  I43 I 0.48035 0.79901 0.88721 1.00000
  I44 I 0.01965 0.40686 0.81866 1.00000
  I45 I 0.41180 0.29901 0.31866 1.00000
  I46 I 0.01965 0.61279 0.70099 1.00000
  I47 I 0.68134 0.48035 0.59314 1.00000
  I48 I 0.29901 0.88721 0.98035 1.00000
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