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K4NaHg3

Alexandria ALEX

Alex-ID: agm003554699 · Space group: Pmm2 (#25)

Basic Information

Formula
K4NaHg3
Alex-ID
agm003554699
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
342.84
ų
Cell a
5.0140
Å
Cell b
5.2086
Å
Cell c
13.1274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4NaHg3
K
4.00 · 50.0%
Na
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.1528
eV/atom
Corrected total energy
-8.0330
eV
Raw total energy
-8.0330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

KNaHg K5Hg3 KHg

Computed at

2022-03-22 19:05:38.226311

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: agm003554699).

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 agm003554699
data_agm003554699
_cell_length_a     5.01404
_cell_length_b     5.20857
_cell_length_c     13.12743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.83528
_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 0.36860 1.00000
  K2 K 0.00000 0.50000 0.84222 1.00000
  K3 K 0.00000 0.00000 0.15429 1.00000
  K4 K 0.50000 0.00000 0.64377 1.00000
  Na1 Na 0.50000 0.50000 0.06073 1.00000
  Hg1 Hg 0.00000 0.50000 0.56594 1.00000
  Hg2 Hg 0.00000 0.00000 0.43844 1.00000
  Hg3 Hg 0.50000 0.00000 0.92602 1.00000
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