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KNa12Hg7

Alexandria ALEX

Alex-ID: agm005778408 · Space group: R-3 (#148)

Basic Information

Formula
KNa12Hg7
Alex-ID
agm005778408
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
625.90
ų
Cell a
9.1176
Å
Cell b
9.4076
Å
Cell c
9.4076
Å
α angle
69.91
°
β angle
71.15
°
γ angle
108.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa12Hg7
K
1.00 · 5.0%
Na
12.00 · 60.0%
Hg
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.1247
eV/atom
Corrected total energy
-21.9512
eV
Raw total energy
-21.9512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_31_spg148

Decomposition

Na3Hg2 KNaHg Na8Hg3

Computed at

2023-07-16 02:09:38.331672

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: agm005778408).

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 agm005778408
data_agm005778408
_cell_length_a     9.11764
_cell_length_b     9.40765
_cell_length_c     9.40765
_cell_angle_alpha  69.91277
_cell_angle_beta   71.15206
_cell_angle_gamma  108.84796
_cell_volume       625.90143
_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 0.00000 1.00000
  Na1 Na 0.91462 0.52957 0.19618 1.00000
  Na2 Na 0.88920 0.80382 0.72574 1.00000
  Na3 Na 0.59185 0.35120 0.05379 1.00000
  Na4 Na 0.35436 0.94621 0.40499 1.00000
  Na5 Na 0.61495 0.72574 0.47043 1.00000
  Na6 Na 0.75935 0.40499 0.64880 1.00000
  Na7 Na 0.24065 0.59501 0.35120 1.00000
  Na8 Na 0.38505 0.27426 0.52957 1.00000
  Na9 Na 0.64564 0.05379 0.59501 1.00000
  Na10 Na 0.40815 0.64880 0.94621 1.00000
  Na11 Na 0.11080 0.19618 0.27426 1.00000
  Na12 Na 0.08538 0.47043 0.80382 1.00000
  Hg1 Hg 0.77404 0.16030 0.20351 1.00000
  Hg2 Hg 0.02245 0.79649 0.36381 1.00000
  Hg3 Hg 0.38626 0.36381 0.83970 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.61374 0.63619 0.16030 1.00000
  Hg6 Hg 0.97755 0.20351 0.63619 1.00000
  Hg7 Hg 0.22596 0.83970 0.79649 1.00000
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