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K5Na6Hg

Alexandria ALEX

Alex-ID: agm006136208 · Space group: Cmmm (#65)

Basic Information

Formula
K5Na6Hg
Alex-ID
agm006136208
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
577.10
ų
Cell a
11.2264
Å
Cell b
6.2985
Å
Cell c
10.3285
Å
α angle
72.25
°
β angle
80.20
°
γ angle
56.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Na6Hg
Na
6.00 · 50.0%
K
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-13.8227
eV
Raw total energy
-13.8227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_178_spg10

Decomposition

Na8Hg3 KNa2 K

Computed at

2023-09-02 04:52:27.429497

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: agm006136208).

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 agm006136208
data_agm006136208
_cell_length_a     11.22636
_cell_length_b     6.29853
_cell_length_c     10.32851
_cell_angle_alpha  72.24720
_cell_angle_beta   80.20027
_cell_angle_gamma  56.06795
_cell_volume       577.09575
_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
  Na1 Na 0.80730 0.69479 1.00000 1.00000
  Na2 Na 0.79182 0.07754 0.26052 1.00000
  Na3 Na 0.20818 0.66194 0.26052 1.00000
  Na4 Na 0.20818 0.92246 0.73948 1.00000
  Na5 Na 0.79182 0.33806 0.73948 1.00000
  Na6 Na 0.19270 0.30521 0.00000 1.00000
  K1 K 0.50000 0.17483 0.65035 1.00000
  K2 K 1.00000 0.67850 0.64299 1.00000
  K3 K 0.00000 0.32150 0.35701 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.82517 0.34965 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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