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K2InHgI5

Alexandria ALEX

Alex-ID: agm005163422 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2InHgI5
Alex-ID
agm005163422
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
848.96
ų
Cell a
5.7435
Å
Cell b
9.4854
Å
Cell c
16.3504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InHgI5
K
4.00 · 22.2%
In
2.00 · 11.1%
Hg
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.8065
eV/atom
Corrected total energy
-40.6887
eV
Raw total energy
-40.6887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2784
eV
DOS at Fermi level
0.4907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_242_spg36

Decomposition

KInI4 KI Hg

Computed at

2023-01-08 11:43:42.805002

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: agm005163422).

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 agm005163422
data_agm005163422
_cell_length_a     5.74348
_cell_length_b     9.48545
_cell_length_c     16.35037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.62297
_cell_volume       848.95515
_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 0.85905 0.71811 0.91449 1.00000
  K2 K 0.09538 0.19077 0.70422 1.00000
  K3 K 0.14095 0.28189 0.41449 1.00000
  K4 K 0.90462 0.80923 0.20422 1.00000
  In1 In 0.55250 0.10500 0.91870 1.00000
  In2 In 0.44750 0.89500 0.41870 1.00000
  Hg1 Hg 0.77212 0.54425 0.60142 1.00000
  Hg2 Hg 0.22788 0.45575 0.10142 1.00000
  I1 I 0.41052 0.82103 0.04682 1.00000
  I2 I 0.68949 0.37899 0.80310 1.00000
  I3 I 0.44691 0.89383 0.78335 1.00000
  I4 I 0.27967 0.55934 0.59701 1.00000
  I5 I 0.93279 0.86557 0.45487 1.00000
  I6 I 0.58948 0.17897 0.54682 1.00000
  I7 I 0.31051 0.62101 0.30310 1.00000
  I8 I 0.55309 0.10617 0.28335 1.00000
  I9 I 0.72033 0.44066 0.09701 1.00000
  I10 I 0.06721 0.13443 0.95487 1.00000
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