Navigation

HEAS Data Platform · Materials Science Database

K2La(InHg)2

Alexandria ALEX

Alex-ID: agm024200131 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2La(InHg)2
Alex-ID
agm024200131
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.03
ų
Cell a
11.5446
Å
Cell b
11.5446
Å
Cell c
11.5446
Å
α angle
25.66
°
β angle
25.66
°
γ angle
25.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2La(InHg)2
K
2.00 · 28.6%
La
1.00 · 14.3%
In
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.2999
eV/atom
Corrected total energy
-15.4923
eV
Raw total energy
-15.4923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

LaIn3 La3In5 KHg

Computed at

2025-06-17 09:30:40

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: agm024200131).

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 agm024200131
data_agm024200131
_cell_length_a     11.54458
_cell_length_b     11.54458
_cell_length_c     11.54458
_cell_angle_alpha  25.65946
_cell_angle_beta   25.65946
_cell_angle_gamma  25.65946
_cell_volume       254.02528
_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 0.88220 0.88220 0.88220 1.00000
  K2 K 0.11780 0.11780 0.11780 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  In1 In 0.28244 0.28244 0.28244 1.00000
  In2 In 0.71756 0.71756 0.71756 1.00000
  Hg1 Hg 0.38198 0.38198 0.38198 1.00000
  Hg2 Hg 0.61802 0.61802 0.61802 1.00000
Get direct link