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HEAS Data Platform · Materials Science Database

KNaICl

Alexandria ALEX

Alex-ID: agm005190995 · Space group: R-3m (#166)

Basic Information

Formula
KNaICl
Alex-ID
agm005190995
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.29
ų
Cell a
5.4377
Å
Cell b
5.4377
Å
Cell c
12.2910
Å
α angle
77.22
°
β angle
77.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaICl
K
2.00 · 25.0%
Na
2.00 · 25.0%
I
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-1.7159
eV/atom
Corrected total energy
-24.1778
eV
Raw total energy
-24.1778
eV

Electronic Structure

Indirect band gap
3.7825
eV
Direct band gap
3.7883
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

KI NaCl

Computed at

2022-07-10 14:40:31.958310

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: agm005190995).

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 agm005190995
data_agm005190995
_cell_length_a     5.43766
_cell_length_b     5.43766
_cell_length_c     12.29101
_cell_angle_alpha  77.22021
_cell_angle_beta   77.22021
_cell_angle_gamma  60.00000
_cell_volume       304.29244
_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 0.62185 0.62185 0.13444 1.00000
  K2 K 0.37815 0.37815 0.86556 1.00000
  Na1 Na 0.78807 0.78807 0.63581 1.00000
  Na2 Na 0.21193 0.21193 0.36419 1.00000
  I1 I 0.12081 0.12081 0.63756 1.00000
  I2 I 0.87919 0.87919 0.36244 1.00000
  Cl1 Cl 0.70970 0.70970 0.87090 1.00000
  Cl2 Cl 0.29030 0.29030 0.12910 1.00000
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