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K3Si3N5

Alexandria ALEX

Alex-ID: agm005236247 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K3Si3N5
Alex-ID
agm005236247
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
310.31
ų
Cell a
5.5799
Å
Cell b
7.2191
Å
Cell c
8.2346
Å
α angle
105.76
°
β angle
94.61
°
γ angle
100.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Si3N5
K
6.00 · 27.3%
Si
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.8256
eV/atom
Corrected total energy
-136.8401
eV
Raw total energy
-136.8401
eV

Electronic Structure

Indirect band gap
2.2453
eV
Direct band gap
2.2806
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_45_spg2

Decomposition

KSi2N3 K KN3

Computed at

2023-05-09 02:54:13.142546

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: agm005236247).

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 agm005236247
data_agm005236247
_cell_length_a     5.57992
_cell_length_b     7.21912
_cell_length_c     8.23456
_cell_angle_alpha  105.75600
_cell_angle_beta   94.60673
_cell_angle_gamma  100.99285
_cell_volume       310.30617
_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 0.83456 0.42847 0.61524 1.00000
  K2 K 0.16544 0.57153 0.38476 1.00000
  K3 K 0.62841 0.82452 0.91082 1.00000
  K4 K 0.37159 0.17548 0.08918 1.00000
  K5 K 0.64693 0.61993 0.24439 1.00000
  K6 K 0.35307 0.38007 0.75561 1.00000
  Si1 Si 0.93257 0.32283 0.98249 1.00000
  Si2 Si 0.06743 0.67717 0.01751 1.00000
  Si3 Si 0.68638 0.97466 0.59435 1.00000
  Si4 Si 0.31362 0.02534 0.40565 1.00000
  Si5 Si 0.07566 0.90573 0.71704 1.00000
  Si6 Si 0.92434 0.09427 0.28296 1.00000
  N1 N 0.91759 0.12274 0.77735 1.00000
  N2 N 0.08241 0.87726 0.22265 1.00000
  N3 N 0.81662 0.77381 0.56978 1.00000
  N4 N 0.18338 0.22619 0.43022 1.00000
  N5 N 0.78128 0.50204 0.94629 1.00000
  N6 N 0.21872 0.49796 0.05371 1.00000
  N7 N 0.35323 0.95893 0.60360 1.00000
  N8 N 0.64677 0.04107 0.39640 1.00000
  N9 N 0.15064 0.80043 0.86850 1.00000
  N10 N 0.84936 0.19957 0.13150 1.00000
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