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Si3N2

Alexandria ALEX

Alex-ID: agm005267710 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Si3N2
Alex-ID
agm005267710
Elements
2
Sites
20
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
300.70
ų
Cell a
6.6996
Å
Cell b
6.6996
Å
Cell c
6.6996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3N2
Si
12.00 · 60.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2503
eV/atom
Formation energy
-0.6689
eV/atom
Corrected total energy
-142.0739
eV
Raw total energy
-142.0739
eV

Electronic Structure

Indirect band gap
0.1189
eV
Direct band gap
0.1189
eV
DOS at Fermi level
0.1595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_591_spg215

Decomposition

Si3N4 Si

Computed at

2023-05-08 05:57:04.896036

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: agm005267710).

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 agm005267710
data_agm005267710
_cell_length_a     6.69956
_cell_length_b     6.69956
_cell_length_c     6.69956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.70430
_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
  Si1 Si 0.32163 0.32163 0.00000 1.00000
  Si2 Si 0.67837 0.67837 0.00000 1.00000
  Si3 Si 0.67837 0.32163 0.00000 1.00000
  Si4 Si 0.32163 0.67837 0.00000 1.00000
  Si5 Si 0.00000 0.32163 0.67837 1.00000
  Si6 Si 0.00000 0.67837 0.32163 1.00000
  Si7 Si 0.00000 0.67837 0.67837 1.00000
  Si8 Si 0.00000 0.32163 0.32163 1.00000
  Si9 Si 0.32163 0.00000 0.67837 1.00000
  Si10 Si 0.67837 0.00000 0.32163 1.00000
  Si11 Si 0.32163 0.00000 0.32163 1.00000
  Si12 Si 0.67837 0.00000 0.67837 1.00000
  N1 N 0.22156 0.22156 0.77844 1.00000
  N2 N 0.77844 0.77844 0.77844 1.00000
  N3 N 0.77844 0.22156 0.22156 1.00000
  N4 N 0.22156 0.77844 0.22156 1.00000
  N5 N 0.77844 0.77844 0.22156 1.00000
  N6 N 0.22156 0.22156 0.22156 1.00000
  N7 N 0.22156 0.77844 0.77844 1.00000
  N8 N 0.77844 0.22156 0.77844 1.00000
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