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K5(NaHg)4

Alexandria ALEX

Alex-ID: agm005716670 · Space group: I4/m (#87)

Basic Information

Formula
K5(NaHg)4
Alex-ID
agm005716670
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
510.58
ų
Cell a
5.1938
Å
Cell b
10.2494
Å
Cell c
10.2494
Å
α angle
86.32
°
β angle
75.32
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(NaHg)4
K
5.00 · 38.5%
Na
4.00 · 30.8%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.1496
eV/atom
Corrected total energy
-14.1755
eV
Raw total energy
-14.1755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_13_spg87

Decomposition

KNaHg K

Computed at

2023-06-30 23:59:34.817338

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: agm005716670).

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 agm005716670
data_agm005716670
_cell_length_a     5.19381
_cell_length_b     10.24935
_cell_length_c     10.24935
_cell_angle_alpha  86.31922
_cell_angle_beta   75.32284
_cell_angle_gamma  75.32283
_cell_volume       510.57891
_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 0.70308 0.93088 0.66296 1.00000
  K2 K 0.29692 0.06912 0.33704 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.63396 0.66296 0.06912 1.00000
  K5 K 0.36604 0.33704 0.93088 1.00000
  Na1 Na 0.89316 0.53171 0.68196 1.00000
  Na2 Na 0.57513 0.31804 0.53171 1.00000
  Na3 Na 0.10684 0.46829 0.31804 1.00000
  Na4 Na 0.42487 0.68196 0.46829 1.00000
  Hg1 Hg 0.74178 0.31217 0.20427 1.00000
  Hg2 Hg 0.25822 0.68783 0.79573 1.00000
  Hg3 Hg 0.94605 0.79573 0.31217 1.00000
  Hg4 Hg 0.05395 0.20427 0.68783 1.00000
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