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K3(Na3Hg)2

Alexandria ALEX

Alex-ID: agm005609750 · Space group: I4/mmm (#139)

Basic Information

Formula
K3(Na3Hg)2
Alex-ID
agm005609750
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
466.48
ų
Cell a
4.9081
Å
Cell b
4.9081
Å
Cell c
19.6728
Å
α angle
97.17
°
β angle
97.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Na3Hg)2
K
3.00 · 27.3%
Na
6.00 · 54.5%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-12.5503
eV
Raw total energy
-12.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_168_spg139

Decomposition

Na8Hg3 KNa2 K

Computed at

2023-06-12 16:55:51.231027

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: agm005609750).

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 agm005609750
data_agm005609750
_cell_length_a     4.90811
_cell_length_b     4.90811
_cell_length_c     19.67277
_cell_angle_alpha  97.16598
_cell_angle_beta   97.16597
_cell_angle_gamma  90.00000
_cell_volume       466.47582
_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 0.00000 0.00000 1.00000
  K2 K 0.82956 0.82956 0.65912 1.00000
  K3 K 0.17044 0.17044 0.34088 1.00000
  Na1 Na 0.58672 0.08672 0.17344 1.00000
  Na2 Na 0.08672 0.58672 0.17344 1.00000
  Na3 Na 0.41328 0.91328 0.82656 1.00000
  Na4 Na 0.91328 0.41328 0.82656 1.00000
  Na5 Na 0.72593 0.72593 0.45187 1.00000
  Na6 Na 0.27407 0.27407 0.54813 1.00000
  Hg1 Hg 0.35869 0.35869 0.71737 1.00000
  Hg2 Hg 0.64131 0.64131 0.28263 1.00000
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