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K2In6Hg

Alexandria ALEX

Alex-ID: agm005753795 · Space group: P-3m1 (#164)

Basic Information

Formula
K2In6Hg
Alex-ID
agm005753795
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
274.34
ų
Cell a
6.8218
Å
Cell b
6.8384
Å
Cell c
6.7850
Å
α angle
90.15
°
β angle
90.00
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In6Hg
K
2.00 · 22.2%
In
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.0725
eV/atom
Corrected total energy
-19.8354
eV
Raw total energy
-19.8354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
5.2202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

KIn4 KHg2

Computed at

2023-07-08 06:47:32.968617

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: agm005753795).

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 agm005753795
data_agm005753795
_cell_length_a     6.82179
_cell_length_b     6.83841
_cell_length_c     6.78500
_cell_angle_alpha  90.14552
_cell_angle_beta   90.00000
_cell_angle_gamma  119.91965
_cell_volume       274.33639
_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 0.66643 0.33286 0.13630 1.00000
  K2 K 0.33357 0.66714 0.86370 1.00000
  In1 In 0.82298 0.17642 0.66210 1.00000
  In2 In 0.82229 0.64458 0.66068 1.00000
  In3 In 0.35344 0.17642 0.66210 1.00000
  In4 In 0.17702 0.82358 0.33790 1.00000
  In5 In 0.17771 0.35542 0.33932 1.00000
  In6 In 0.64656 0.82358 0.33790 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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