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K2Na6Hg

Alexandria ALEX

Alex-ID: agm005653016 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
K2Na6Hg
Alex-ID
agm005653016
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.75
ų
Cell a
3.9639
Å
Cell b
10.2201
Å
Cell c
10.2201
Å
α angle
67.81
°
β angle
78.82
°
γ angle
78.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na6Hg
K
2.00 · 22.2%
Na
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-10.6121
eV
Raw total energy
-10.6121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
4.3995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_673_spg71

Decomposition

Na8Hg3 KNa2 K

Computed at

2023-07-12 21:29:14.659774

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: agm005653016).

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 agm005653016
data_agm005653016
_cell_length_a     3.96388
_cell_length_b     10.22007
_cell_length_c     10.22007
_cell_angle_alpha  67.80622
_cell_angle_beta   78.82450
_cell_angle_gamma  78.82450
_cell_volume       372.75273
_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 0.87127 0.62889 0.62889 1.00000
  K2 K 0.12873 0.37111 0.37111 1.00000
  Na1 Na 0.82391 0.32858 0.02031 1.00000
  Na2 Na 0.17609 0.97969 0.67142 1.00000
  Na3 Na 0.17609 0.67142 0.97969 1.00000
  Na4 Na 0.50000 0.22417 0.77583 1.00000
  Na5 Na 0.82391 0.02031 0.32858 1.00000
  Na6 Na 0.50000 0.77583 0.22417 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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