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KNa2S4

Alexandria ALEX

Alex-ID: agm096129146 · Space group: Pmm2 (#25)

Basic Information

Formula
KNa2S4
Alex-ID
agm096129146
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
199.79
ų
Cell a
4.7607
Å
Cell b
5.0538
Å
Cell c
8.3040
Å
α angle
89.88
°
β angle
89.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2S4
K
1.00 · 14.3%
Na
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-1.0272
eV/atom
Corrected total energy
-27.4402
eV
Raw total energy
-24.7864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5616
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_285_spg6

Decomposition

NaS K2S3 NaS2

Computed at

2025-04-10 22:26:32

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: agm096129146).

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 agm096129146
data_agm096129146
_cell_length_a     4.76074
_cell_length_b     5.05378
_cell_length_c     8.30395
_cell_angle_alpha  89.88242
_cell_angle_beta   89.66964
_cell_angle_gamma  90.00087
_cell_volume       199.78714
_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 0.71819 0.50358 0.11683 1.00000
  Na1 Na 0.21225 0.99554 0.70920 1.00000
  Na2 Na 0.71469 0.00328 0.45031 1.00000
  S1 S 0.71178 0.69976 0.75559 1.00000
  S2 S 0.21565 0.70681 0.35556 1.00000
  S3 S 0.71179 0.29342 0.75778 1.00000
  S4 S 0.21565 0.29762 0.35473 1.00000
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