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K2LaHg4

Alexandria ALEX

Alex-ID: agm026465271 · Space group: R-3m (#166)

Basic Information

Formula
K2LaHg4
Alex-ID
agm026465271
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
256.53
ų
Cell a
5.1337
Å
Cell b
5.1337
Å
Cell c
11.6113
Å
α angle
77.50
°
β angle
102.50
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LaHg4
K
2.00 · 28.6%
La
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.2852
eV/atom
Corrected total energy
-10.5720
eV
Raw total energy
-10.5720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

LaHg2 KHg

Computed at

2025-06-17 08:41:32

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: agm026465271).

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 agm026465271
data_agm026465271
_cell_length_a     5.13375
_cell_length_b     5.13375
_cell_length_c     11.61130
_cell_angle_alpha  77.50398
_cell_angle_beta   102.49602
_cell_angle_gamma  120.03502
_cell_volume       256.52867
_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 0.11290 0.88710 0.34747 1.00000
  K2 K 0.88710 0.11290 0.65253 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.71535 0.28465 0.15042 1.00000
  Hg2 Hg 0.28465 0.71535 0.84958 1.00000
  Hg3 Hg 0.61800 0.38200 0.85007 1.00000
  Hg4 Hg 0.38200 0.61800 0.14993 1.00000
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