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K12Na5Hg2

Alexandria ALEX

Alex-ID: agm003371024 · Space group: C2/m (#12)

Basic Information

Formula
K12Na5Hg2
Alex-ID
agm003371024
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,066.25
ų
Cell a
10.8190
Å
Cell b
11.0088
Å
Cell c
10.3031
Å
α angle
86.57
°
β angle
90.00
°
γ angle
119.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Na5Hg2
K
12.00 · 63.2%
Na
5.00 · 26.3%
Hg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-20.5655
eV
Raw total energy
-20.5655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_50_spg12

Decomposition

KNaHg Na8Hg3 K

Computed at

2022-02-07 05:46:28.522524

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: agm003371024).

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 agm003371024
data_agm003371024
_cell_length_a     10.81902
_cell_length_b     11.00881
_cell_length_c     10.30314
_cell_angle_alpha  86.56769
_cell_angle_beta   90.00000
_cell_angle_gamma  119.43133
_cell_volume       1066.25261
_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 0.94393 0.88785 0.16180 1.00000
  K2 K 0.02638 0.67431 0.85587 1.00000
  K3 K 0.64793 0.67431 0.85587 1.00000
  K4 K 0.13918 0.71118 0.41319 1.00000
  K5 K 0.57200 0.71118 0.41319 1.00000
  K6 K 0.46817 0.93634 0.72691 1.00000
  K7 K 0.53183 0.06366 0.27309 1.00000
  K8 K 0.86082 0.28882 0.58681 1.00000
  K9 K 0.42800 0.28882 0.58681 1.00000
  K10 K 0.97362 0.32569 0.14413 1.00000
  K11 K 0.35207 0.32569 0.14413 1.00000
  K12 K 0.05607 0.11215 0.83820 1.00000
  Na1 Na 0.25785 0.51570 0.73861 1.00000
  Na2 Na 0.36783 0.73567 0.06648 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.63217 0.26433 0.93352 1.00000
  Na5 Na 0.74215 0.48430 0.26139 1.00000
  Hg1 Hg 0.70829 1.00000 1.00000 1.00000
  Hg2 Hg 0.29171 0.00000 0.00000 1.00000
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