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KNa4InHg3

Alexandria ALEX

Alex-ID: agm085761982 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
KNa4InHg3
Alex-ID
agm085761982
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
309.49
ų
Cell a
6.5051
Å
Cell b
6.5051
Å
Cell c
8.4452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa4InHg3
K
1.00 · 11.1%
Na
4.00 · 44.4%
In
1.00 · 11.1%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-10.4302
eV
Raw total energy
-10.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

Na3Hg2 K8In11 NaHg KHg

Computed at

2025-02-23 04:08:42

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: agm085761982).

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 agm085761982
data_agm085761982
_cell_length_a     6.50513
_cell_length_b     6.50513
_cell_length_c     8.44515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.49291
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.33333 0.66667 0.81029 1.00000
  Na2 Na 0.66667 0.33333 0.18971 1.00000
  Na3 Na 0.66667 0.33333 0.81029 1.00000
  Na4 Na 0.33333 0.66667 0.18971 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
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