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K2NaPS4

Alexandria ALEX

Alex-ID: agm004762425 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2NaPS4
Alex-ID
agm004762425
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
452.86
ų
Cell a
7.9304
Å
Cell b
7.9304
Å
Cell c
8.4559
Å
α angle
111.71
°
β angle
111.71
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaPS4
K
4.00 · 25.0%
Na
2.00 · 12.5%
P
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4601
eV/atom
Formation energy
-0.8350
eV/atom
Corrected total energy
-64.2459
eV
Raw total energy
-58.9383
eV

Electronic Structure

Indirect band gap
0.0806
eV
Direct band gap
0.2052
eV
DOS at Fermi level
7.7830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_360_spg15

Decomposition

KNa2PS4 K3PS4

Computed at

2023-02-07 15:25:36.228999

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: agm004762425).

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 agm004762425
data_agm004762425
_cell_length_a     7.93036
_cell_length_b     7.93036
_cell_length_c     8.45590
_cell_angle_alpha  111.71497
_cell_angle_beta   111.71500
_cell_angle_gamma  90.21649
_cell_volume       452.86024
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Na1 Na 0.00000 0.50000 0.00001 1.00000
  Na2 Na 1.00000 0.50000 0.49999 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.99999 0.00000 1.00000 1.00000
  S1 S 0.14898 0.77995 0.92659 1.00000
  S2 S 0.72005 0.35103 0.57341 1.00000
  S3 S 0.27995 0.64897 0.42659 1.00000
  S4 S 0.85104 0.22005 0.07341 1.00000
  S5 S 0.84948 0.83141 0.07498 1.00000
  S6 S 0.66858 0.65052 0.42502 1.00000
  S7 S 0.33141 0.34948 0.57498 1.00000
  S8 S 0.15052 0.16859 0.92502 1.00000
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