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KIn2Hg

Alexandria ALEX

Alex-ID: agm005681609 · Space group: Amm2 (#38)

Basic Information

Formula
KIn2Hg
Alex-ID
agm005681609
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
242.73
ų
Cell a
5.0814
Å
Cell b
6.6356
Å
Cell c
7.7925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn2Hg
K
2.00 · 25.0%
In
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-14.9155
eV
Raw total energy
-14.9155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
2.9422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

KIn4 KHg2

Computed at

2023-07-12 04:11:35.400772

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: agm005681609).

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 agm005681609
data_agm005681609
_cell_length_a     5.08142
_cell_length_b     6.63562
_cell_length_c     7.79246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.51278
_cell_volume       242.72618
_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 0.74413 0.48826 0.50000 1.00000
  K2 K 0.59375 0.18750 0.00000 1.00000
  In1 In 0.04052 0.08103 0.69617 1.00000
  In2 In 0.04052 0.08103 0.30383 1.00000
  In3 In 0.88140 0.76281 0.00000 1.00000
  In4 In 0.45242 0.90483 0.50000 1.00000
  Hg1 Hg 0.28799 0.57599 0.79901 1.00000
  Hg2 Hg 0.28799 0.57599 0.20099 1.00000
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