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K2InHg6

Alexandria ALEX

Alex-ID: agm005584591 · Space group: P-3m1 (#164)

Basic Information

Formula
K2InHg6
Alex-ID
agm005584591
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
277.01
ų
Cell a
6.2544
Å
Cell b
7.1470
Å
Cell c
7.1470
Å
α angle
60.12
°
β angle
89.86
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InHg6
K
2.00 · 22.2%
In
1.00 · 11.1%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.1683
eV/atom
Corrected total energy
-8.6539
eV
Raw total energy
-8.6539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

K2Hg7 KHg2 In

Computed at

2023-07-08 06:27:26.462067

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: agm005584591).

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 agm005584591
data_agm005584591
_cell_length_a     6.25437
_cell_length_b     7.14700
_cell_length_c     7.14700
_cell_angle_alpha  60.12185
_cell_angle_beta   89.86326
_cell_angle_gamma  89.86327
_cell_volume       277.00808
_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 0.83485 0.33278 0.33278 1.00000
  K2 K 0.16515 0.66722 0.66722 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.33064 0.63172 0.18470 1.00000
  Hg2 Hg 0.33114 0.18337 0.18337 1.00000
  Hg3 Hg 0.33064 0.18470 0.63172 1.00000
  Hg4 Hg 0.66936 0.36828 0.81530 1.00000
  Hg5 Hg 0.66886 0.81663 0.81663 1.00000
  Hg6 Hg 0.66936 0.81530 0.36828 1.00000
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