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K2Hg(ICl)2

Alexandria ALEX

Alex-ID: agm004543545 · Space group: C2/m (#12)

Basic Information

Formula
K2Hg(ICl)2
Alex-ID
agm004543545
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.96
ų
Cell a
4.5719
Å
Cell b
8.3655
Å
Cell c
8.2219
Å
α angle
60.35
°
β angle
73.90
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hg(ICl)2
K
2.00 · 28.6%
Hg
1.00 · 14.3%
I
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-1.2997
eV/atom
Corrected total energy
-17.2715
eV
Raw total energy
-17.2715
eV

Electronic Structure

Indirect band gap
1.5513
eV
Direct band gap
1.7551
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_142_spg12

Decomposition

HgI2 KCl

Computed at

2022-06-22 02:02:39.715140

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: agm004543545).

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 agm004543545
data_agm004543545
_cell_length_a     4.57189
_cell_length_b     8.36548
_cell_length_c     8.22185
_cell_angle_alpha  60.35176
_cell_angle_beta   73.89525
_cell_angle_gamma  90.02757
_cell_volume       258.96474
_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
  K1 K 0.16358 0.70819 0.67375 1.00000
  K2 K 0.83642 0.29181 0.32625 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.53845 0.29154 0.92946 1.00000
  I2 I 0.46155 0.70846 0.07054 1.00000
  Cl1 Cl 0.18549 0.10911 0.62852 1.00000
  Cl2 Cl 0.81451 0.89089 0.37148 1.00000
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