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K2S4N3

Alexandria ALEX

Alex-ID: agm005671499 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
K2S4N3
Alex-ID
agm005671499
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
480.21
ų
Cell a
10.1676
Å
Cell b
10.1676
Å
Cell c
5.0388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2S4N3
K
4.00 · 22.2%
S
8.00 · 44.4%
N
6.00 · 33.3%

Energy & Stability

Energy above hull
0.8957
eV/atom
Formation energy
0.0796
eV/atom
Corrected total energy
-83.7101
eV
Raw total energy
-78.4024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.6290
Total magnetisation
2.7025
μB

Additional Information

Prototype ID

A2B3C4_1172_spg66

Decomposition

K2S3 KS3 K(SN2)2

Computed at

2023-07-03 15:26:21.857062

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: agm005671499).

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 agm005671499
data_agm005671499
_cell_length_a     10.16758
_cell_length_b     10.16758
_cell_length_c     5.03884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.80156
_cell_volume       480.20544
_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 0.75943 0.52692 0.50000 1.00000
  K2 K 0.52692 0.75943 0.00000 1.00000
  K3 K 0.24057 0.47308 0.50000 1.00000
  K4 K 0.47308 0.24057 0.00000 1.00000
  S1 S 0.18692 0.96986 0.50000 1.00000
  S2 S 0.96986 0.18692 0.00000 1.00000
  S3 S 0.81308 0.03014 0.50000 1.00000
  S4 S 0.03014 0.81308 0.00000 1.00000
  S5 S 0.89766 0.42555 0.00000 1.00000
  S6 S 0.42555 0.89766 0.50000 1.00000
  S7 S 0.10234 0.57445 0.00000 1.00000
  S8 S 0.57445 0.10234 0.50000 1.00000
  N1 N 0.90544 0.09456 0.25000 1.00000
  N2 N 0.09456 0.90544 0.25000 1.00000
  N3 N 0.09456 0.90544 0.75000 1.00000
  N4 N 0.90544 0.09456 0.75000 1.00000
  N5 N 0.50000 0.50000 0.75000 1.00000
  N6 N 0.50000 0.50000 0.25000 1.00000
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