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K(Na3Hg)2

Alexandria ALEX

Alex-ID: agm005658051 · Space group: C2/m (#12)

Basic Information

Formula
K(Na3Hg)2
Alex-ID
agm005658051
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.11
ų
Cell a
5.8602
Å
Cell b
6.8346
Å
Cell c
8.8703
Å
α angle
85.52
°
β angle
70.71
°
γ angle
64.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Na3Hg)2
K
1.00 · 11.1%
Na
6.00 · 66.7%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.0985
eV/atom
Corrected total energy
-10.6246
eV
Raw total energy
-10.6246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_678_spg71

Decomposition

Na8Hg3 KNa2 K

Computed at

2023-07-08 19:25:58.279904

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: agm005658051).

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 agm005658051
data_agm005658051
_cell_length_a     5.86019
_cell_length_b     6.83462
_cell_length_c     8.87034
_cell_angle_alpha  85.52078
_cell_angle_beta   70.71149
_cell_angle_gamma  64.61406
_cell_volume       302.11244
_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 0.50000 0.50000 1.00000
  Na1 Na 0.67350 0.70897 0.94403 1.00000
  Na2 Na 0.32650 0.29103 0.05597 1.00000
  Na3 Na 0.98966 0.86089 0.15978 1.00000
  Na4 Na 0.36560 0.85956 0.40924 1.00000
  Na5 Na 0.01034 0.13911 0.84022 1.00000
  Na6 Na 0.63440 0.14044 0.59076 1.00000
  Hg1 Hg 0.30330 0.62479 0.76860 1.00000
  Hg2 Hg 0.69670 0.37521 0.23140 1.00000
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