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KNa2Cl9

Alexandria ALEX

Alex-ID: agm101503557 · Space group: P1 (#1)

Basic Information

Formula
KNa2Cl9
Alex-ID
agm101503557
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
405.86
ų
Cell a
4.7545
Å
Cell b
9.2739
Å
Cell c
9.7120
Å
α angle
107.01
°
β angle
97.37
°
γ angle
85.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2Cl9
K
1.00 · 8.3%
Na
2.00 · 16.7%
Cl
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-1.3297
eV/atom
Corrected total energy
-30.9813
eV
Raw total energy
-30.9813
eV

Electronic Structure

Indirect band gap
2.3019
eV
Direct band gap
2.3323
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1243
μB

Additional Information

Prototype ID

AB2C9_562_spg1

Decomposition

KCl7 NaCl

Computed at

2025-05-20 07:33:52

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: agm101503557).

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 agm101503557
data_agm101503557
_cell_length_a     4.75455
_cell_length_b     9.27388
_cell_length_c     9.71204
_cell_angle_alpha  107.00758
_cell_angle_beta   97.37450
_cell_angle_gamma  85.92258
_cell_volume       405.86404
_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 0.90311 0.10363 0.00280 1.00000
  Na1 Na 0.50545 0.40745 0.53111 1.00000
  Na2 Na 0.95498 0.74237 0.38457 1.00000
  Cl1 Cl 0.44782 0.07872 0.33449 1.00000
  Cl2 Cl 0.98477 0.53052 0.51688 1.00000
  Cl3 Cl 0.87422 0.42752 0.92036 1.00000
  Cl4 Cl 0.26762 0.77466 0.95745 1.00000
  Cl5 Cl 0.37567 0.90133 0.81764 1.00000
  Cl6 Cl 0.14145 0.62037 0.11095 1.00000
  Cl7 Cl 0.43798 0.25734 0.21122 1.00000
  Cl8 Cl 0.45967 0.90391 0.46447 1.00000
  Cl9 Cl 0.64728 0.25218 0.74807 1.00000
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