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KInHg11

Alexandria ALEX

Alex-ID: agm005704985 · Space group: C2/m (#12)

Basic Information

Formula
KInHg11
Alex-ID
agm005704985
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.09
ų
Cell a
6.4265
Å
Cell b
8.4201
Å
Cell c
8.1525
Å
α angle
81.82
°
β angle
66.79
°
γ angle
68.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInHg11
K
1.00 · 7.7%
In
1.00 · 7.7%
Hg
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.0081
eV/atom
Corrected total energy
-7.9475
eV
Raw total energy
-7.9475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
4.4166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

K2Hg7 Hg In

Computed at

2023-06-29 15:02:15.535866

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: agm005704985).

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 agm005704985
data_agm005704985
_cell_length_a     6.42653
_cell_length_b     8.42010
_cell_length_c     8.15254
_cell_angle_alpha  81.81889
_cell_angle_beta   66.78751
_cell_angle_gamma  68.83571
_cell_volume       378.09203
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.28775 0.21715 0.21951 1.00000
  Hg2 Hg 0.71225 0.78285 0.78049 1.00000
  Hg3 Hg 0.49274 0.78285 0.21951 1.00000
  Hg4 Hg 0.50726 0.21715 0.78049 1.00000
  Hg5 Hg 0.35167 0.64972 0.64648 1.00000
  Hg6 Hg 0.64833 0.35028 0.35352 1.00000
  Hg7 Hg 0.00185 0.35028 0.64648 1.00000
  Hg8 Hg 0.99815 0.64972 0.35352 1.00000
  Hg9 Hg 0.00000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
  Hg11 Hg 0.00000 0.00000 0.50000 1.00000
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