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K5Na5Hg2

Alexandria ALEX

Alex-ID: agm005652586 · Space group: C2/m (#12)

Basic Information

Formula
K5Na5Hg2
Alex-ID
agm005652586
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
535.69
ų
Cell a
5.7269
Å
Cell b
10.2759
Å
Cell c
10.0602
Å
α angle
75.56
°
β angle
73.46
°
γ angle
73.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Na5Hg2
K
5.00 · 41.7%
Na
5.00 · 41.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.0607
eV/atom
Corrected total energy
-13.5566
eV
Raw total energy
-13.5566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
6.4622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

KNaHg Na8Hg3 K

Computed at

2023-06-19 04:09:43.721218

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: agm005652586).

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 agm005652586
data_agm005652586
_cell_length_a     5.72686
_cell_length_b     10.27595
_cell_length_c     10.06021
_cell_angle_alpha  75.55960
_cell_angle_beta   73.46333
_cell_angle_gamma  73.82015
_cell_volume       535.68595
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.36291 0.34300 0.93118 1.00000
  K3 K 0.32995 0.01479 0.32531 1.00000
  K4 K 0.67005 0.98521 0.67469 1.00000
  K5 K 0.63709 0.65700 0.06882 1.00000
  Na1 Na 0.95001 0.72959 0.37039 1.00000
  Na2 Na 0.25337 0.73479 0.75848 1.00000
  Na3 Na 0.74663 0.26521 0.24152 1.00000
  Na4 Na 0.04999 0.27041 0.62961 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.85033 0.58122 0.71812 1.00000
  Hg2 Hg 0.14967 0.41878 0.28188 1.00000
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