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K2In3Hg8

Alexandria ALEX

Alex-ID: agm005648014 · Space group: C2/m (#12)

Basic Information

Formula
K2In3Hg8
Alex-ID
agm005648014
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.67
ų
Cell a
6.3127
Å
Cell b
6.5904
Å
Cell c
9.7861
Å
α angle
109.68
°
β angle
98.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In3Hg8
K
2.00 · 15.4%
In
3.00 · 23.1%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-14.5219
eV
Raw total energy
-14.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_171_spg12

Decomposition

K2Hg7 Hg In

Computed at

2023-06-15 20:56:03.101394

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: agm005648014).

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 agm005648014
data_agm005648014
_cell_length_a     6.31270
_cell_length_b     6.59041
_cell_length_c     9.78612
_cell_angle_alpha  109.67730
_cell_angle_beta   98.44000
_cell_angle_gamma  90.00000
_cell_volume       378.67365
_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 0.70029 0.81613 0.63225 1.00000
  K2 K 0.29971 0.18387 0.36775 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.76447 1.00000 1.00000
  In3 In 1.00000 0.23553 0.00000 1.00000
  Hg1 Hg 0.63429 0.42504 0.85009 1.00000
  Hg2 Hg 0.36571 0.57496 0.14991 1.00000
  Hg3 Hg 0.15991 0.71956 0.43912 1.00000
  Hg4 Hg 0.84009 0.28044 0.56088 1.00000
  Hg5 Hg 0.77132 0.39074 0.26982 1.00000
  Hg6 Hg 0.77132 0.87908 0.26982 1.00000
  Hg7 Hg 0.22868 0.12092 0.73018 1.00000
  Hg8 Hg 0.22868 0.60926 0.73018 1.00000
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