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K12NaHg7

Alexandria ALEX

Alex-ID: agm005778424 · Space group: R-3 (#148)

Basic Information

Formula
K12NaHg7
Alex-ID
agm005778424
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
894.26
ų
Cell a
11.4848
Å
Cell b
10.2257
Å
Cell c
10.2257
Å
α angle
73.16
°
β angle
68.01
°
γ angle
111.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12NaHg7
K
12.00 · 60.0%
Na
1.00 · 5.0%
Hg
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.1177
eV/atom
Corrected total energy
-19.4259
eV
Raw total energy
-19.4259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

KNaHg K5Hg3 K3Hg

Computed at

2023-07-16 02:52:31.831568

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: agm005778424).

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 agm005778424
data_agm005778424
_cell_length_a     11.48477
_cell_length_b     10.22574
_cell_length_c     10.22574
_cell_angle_alpha  73.15606
_cell_angle_beta   68.01436
_cell_angle_gamma  111.98564
_cell_volume       894.25697
_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 0.63781 0.30524 0.16224 1.00000
  K2 K 0.19995 0.83776 0.46747 1.00000
  K3 K 0.25290 0.22208 0.10751 1.00000
  K4 K 0.63960 0.89249 0.32958 1.00000
  K5 K 0.66742 0.46747 0.69476 1.00000
  K6 K 0.96918 0.32958 0.77792 1.00000
  K7 K 0.03082 0.67042 0.22208 1.00000
  K8 K 0.33258 0.53253 0.30524 1.00000
  K9 K 0.36040 0.10751 0.67042 1.00000
  K10 K 0.74710 0.77792 0.89249 1.00000
  K11 K 0.80005 0.16224 0.53253 1.00000
  K12 K 0.36219 0.69476 0.83776 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.98678 0.33531 0.10673 1.00000
  Hg2 Hg 0.90649 0.89327 0.44204 1.00000
  Hg3 Hg 0.34853 0.44204 0.66469 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.65147 0.55796 0.33531 1.00000
  Hg6 Hg 0.09351 0.10673 0.55796 1.00000
  Hg7 Hg 0.01322 0.66469 0.89327 1.00000
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