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K3Na7Hg4

Alexandria ALEX

Alex-ID: agm005703846 · Space group: C2/m (#12)

Basic Information

Formula
K3Na7Hg4
Alex-ID
agm005703846
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
500.53
ų
Cell a
5.1214
Å
Cell b
10.0015
Å
Cell c
10.7132
Å
α angle
73.57
°
β angle
76.17
°
γ angle
75.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na7Hg4
K
3.00 · 21.4%
Na
7.00 · 50.0%
Hg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.1421
eV/atom
Corrected total energy
-15.9735
eV
Raw total energy
-15.9735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0998
eV
DOS at Fermi level
5.8421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

KNaHg Na8Hg3 K

Computed at

2023-06-29 17:00:32.837159

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: agm005703846).

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 agm005703846
data_agm005703846
_cell_length_a     5.12143
_cell_length_b     10.00154
_cell_length_c     10.71322
_cell_angle_alpha  73.57265
_cell_angle_beta   76.17106
_cell_angle_gamma  75.16524
_cell_volume       500.52746
_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 0.30797 0.17750 0.20655 1.00000
  K2 K 0.69203 0.82250 0.79345 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Na1 Na 0.31736 0.84871 0.51658 1.00000
  Na2 Na 0.48734 0.23415 0.79117 1.00000
  Na3 Na 0.83338 0.40607 0.92717 1.00000
  Na4 Na 0.68264 0.15129 0.48342 1.00000
  Na5 Na 0.16662 0.59393 0.07283 1.00000
  Na6 Na 0.00000 0.00000 0.00000 1.00000
  Na7 Na 0.51266 0.76585 0.20883 1.00000
  Hg1 Hg 0.66437 0.43065 0.24062 1.00000
  Hg2 Hg 0.33563 0.56935 0.75938 1.00000
  Hg3 Hg 0.89080 0.89797 0.32042 1.00000
  Hg4 Hg 0.10920 0.10203 0.67958 1.00000
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