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K8Na4Cl

Alexandria ALEX

Alex-ID: agm097714535 · Space group: Amm2 (#38)

Basic Information

Formula
K8Na4Cl
Alex-ID
agm097714535
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
716.12
ų
Cell a
4.4278
Å
Cell b
15.5330
Å
Cell c
11.8391
Å
α angle
67.61
°
β angle
90.01
°
γ angle
73.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Na4Cl
K
8.00 · 61.5%
Na
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-19.0275
eV
Raw total energy
-19.0275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

KNa2 K KCl

Computed at

2025-06-16 22:26:14

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: agm097714535).

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 agm097714535
data_agm097714535
_cell_length_a     4.42782
_cell_length_b     15.53295
_cell_length_c     11.83907
_cell_angle_alpha  67.60515
_cell_angle_beta   90.00825
_cell_angle_gamma  73.42836
_cell_volume       716.11543
_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 0.33105 0.17200 0.17086 1.00000
  K2 K 0.31416 0.68334 0.15854 1.00000
  K3 K 0.34298 0.65598 0.67189 1.00000
  K4 K 0.33186 0.17167 0.65731 1.00000
  K5 K 0.64315 0.85343 0.34080 1.00000
  K6 K 0.63692 0.36562 0.31710 1.00000
  K7 K 0.65928 0.34559 0.82736 1.00000
  K8 K 0.64276 0.85390 0.80538 1.00000
  Na1 Na 0.98893 0.00515 0.99882 1.00000
  Na2 Na 0.99102 0.51156 0.99515 1.00000
  Na3 Na 0.99049 0.51120 0.49319 1.00000
  Na4 Na 0.98559 0.01561 0.49113 1.00000
  Cl1 Cl 0.64181 0.85494 0.07249 1.00000
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