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In3(HgI)4

Alexandria ALEX

Alex-ID: agm005707610 · Space group: Cm (#8)

Basic Information

Formula
In3(HgI)4
Alex-ID
agm005707610
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
416.37
ų
Cell a
4.4752
Å
Cell b
4.3155
Å
Cell c
21.9913
Å
α angle
95.53
°
β angle
99.92
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(HgI)4
In
3.00 · 27.3%
Hg
4.00 · 36.4%
I
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.2098
eV/atom
Corrected total energy
-18.2609
eV
Raw total energy
-18.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2653
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_213_spg8

Decomposition

InI2 Hg InI

Computed at

2023-07-02 00:11:10.227367

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: agm005707610).

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 agm005707610
data_agm005707610
_cell_length_a     4.47524
_cell_length_b     4.31552
_cell_length_c     21.99126
_cell_angle_alpha  95.52558
_cell_angle_beta   99.91643
_cell_angle_gamma  90.01115
_cell_volume       416.36631
_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
  In1 In 0.68298 0.63295 0.27436 1.00000
  In2 In 0.41103 0.36137 0.71431 1.00000
  In3 In 0.69165 0.99290 0.98783 1.00000
  Hg1 Hg 0.47138 0.08608 0.17844 1.00000
  Hg2 Hg 0.79375 0.25017 0.49819 1.00000
  Hg3 Hg 0.29029 0.74892 0.49599 1.00000
  Hg4 Hg 0.51697 0.91493 0.82378 1.00000
  I1 I 0.97522 0.55469 0.11339 1.00000
  I2 I 0.10889 0.45999 0.91898 1.00000
  I3 I 0.86072 0.83085 0.65297 1.00000
  I4 I 0.19697 0.16728 0.34174 1.00000
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