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K2NaHg5

Alexandria ALEX

Alex-ID: agm006012792 · Space group: I4mm (#107)

Basic Information

Formula
K2NaHg5
Alex-ID
agm006012792
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
256.29
ų
Cell a
6.9802
Å
Cell b
6.9802
Å
Cell c
6.9802
Å
α angle
99.75
°
β angle
114.54
°
γ angle
114.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaHg5
K
2.00 · 25.0%
Na
1.00 · 12.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.1685
eV/atom
Corrected total energy
-6.6760
eV
Raw total energy
-6.6760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

KHg2 NaHg

Computed at

2023-08-29 05:55:56

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: agm006012792).

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 agm006012792
data_agm006012792
_cell_length_a     6.98018
_cell_length_b     6.98018
_cell_length_c     6.98018
_cell_angle_alpha  99.74775
_cell_angle_beta   114.54101
_cell_angle_gamma  114.54101
_cell_volume       256.29160
_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 0.22625 0.72625 1.00000
  K2 K 0.50000 0.72625 0.22625 1.00000
  Na1 Na 1.00000 0.14586 0.14586 1.00000
  Hg1 Hg 0.41911 0.68175 0.68175 1.00000
  Hg2 Hg 1.00000 0.26264 0.68175 1.00000
  Hg3 Hg 1.00000 0.68175 0.26264 1.00000
  Hg4 Hg 0.58089 0.26264 0.26264 1.00000
  Hg5 Hg 0.00000 0.79081 0.79081 1.00000
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