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K3(In2Hg)2

Alexandria ALEX

Alex-ID: agm003333232 · Space group: C2/m (#12)

Basic Information

Formula
K3(In2Hg)2
Alex-ID
agm003333232
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.15
ų
Cell a
5.1226
Å
Cell b
7.0288
Å
Cell c
10.2375
Å
α angle
70.02
°
β angle
75.24
°
γ angle
68.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(In2Hg)2
K
3.00 · 33.3%
In
4.00 · 44.4%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.0971
eV/atom
Corrected total energy
-15.9807
eV
Raw total energy
-15.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_405_spg2

Decomposition

K17In41 K5Hg7 KHg2

Computed at

2022-01-29 17:30:43.050899

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: agm003333232).

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 agm003333232
data_agm003333232
_cell_length_a     5.12260
_cell_length_b     7.02883
_cell_length_c     10.23750
_cell_angle_alpha  70.01591
_cell_angle_beta   75.24059
_cell_angle_gamma  68.70606
_cell_volume       319.15240
_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 0.62052 0.12621 0.63129 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.37948 0.87379 0.36871 1.00000
  In1 In 0.29101 0.35413 0.06504 1.00000
  In2 In 0.91529 0.52872 0.64132 1.00000
  In3 In 0.08471 0.47128 0.35868 1.00000
  In4 In 0.70899 0.64587 0.93496 1.00000
  Hg1 Hg 0.69792 0.35536 0.24935 1.00000
  Hg2 Hg 0.30208 0.64464 0.75065 1.00000
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