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Si3N4

Alexandria ALEX

Alex-ID: agm005284339 · Space group: P31c (#159)

Alexandria Database API

Basic Information

Formula
Si3N4
Alex-ID
agm005284339
Elements
2
Sites
28
Space group
P31c (#159)
Crystal system
trigonal
Volume
297.55
ų
Cell a
7.4143
Å
Cell b
7.4143
Å
Cell c
6.2502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3N4
Si
12.00 · 42.9%
N
16.00 · 57.1%

Energy & Stability

Energy above hull
0.7071
eV/atom
Formation energy
-0.6060
eV/atom
Corrected total energy
-209.2850
eV
Raw total energy
-209.2850
eV

Electronic Structure

Indirect band gap
2.3891
eV
Direct band gap
2.4108
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_177_spg159

Decomposition

Si3N4

Computed at

2023-05-11 18:26:41.346931

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: agm005284339).

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 agm005284339
data_agm005284339
_cell_length_a     7.41426
_cell_length_b     7.41426
_cell_length_c     6.25024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       297.55222
_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 0.10970 0.48945 0.75168 1.00000
  Si2 Si 0.89030 0.37974 0.25168 1.00000
  Si3 Si 0.51055 0.62026 0.75168 1.00000
  Si4 Si 0.23730 0.17284 0.53104 1.00000
  Si5 Si 0.76270 0.93554 0.03104 1.00000
  Si6 Si 0.17284 0.23730 0.03104 1.00000
  Si7 Si 0.62026 0.51055 0.25168 1.00000
  Si8 Si 0.37974 0.89030 0.75168 1.00000
  Si9 Si 0.48945 0.10970 0.25168 1.00000
  Si10 Si 0.82716 0.06446 0.53104 1.00000
  Si11 Si 0.93554 0.76270 0.53104 1.00000
  Si12 Si 0.06446 0.82716 0.03104 1.00000
  N1 N 0.62011 0.65975 0.02034 1.00000
  N2 N 0.35519 0.30393 0.25836 1.00000
  N3 N 0.65975 0.62011 0.52034 1.00000
  N4 N 0.05126 0.69607 0.75836 1.00000
  N5 N 0.34025 0.96036 0.02034 1.00000
  N6 N 0.69607 0.05126 0.25836 1.00000
  N7 N 0.00000 0.00000 0.38420 1.00000
  N8 N 0.03964 0.37989 0.02034 1.00000
  N9 N 0.30393 0.35519 0.75836 1.00000
  N10 N 0.00000 0.00000 0.18153 1.00000
  N11 N 0.37989 0.03964 0.52034 1.00000
  N12 N 0.64481 0.94874 0.75836 1.00000
  N13 N 0.96036 0.34025 0.52034 1.00000
  N14 N 0.94874 0.64481 0.25836 1.00000
  N15 N 0.00000 0.00000 0.88420 1.00000
  N16 N 0.00000 0.00000 0.68153 1.00000
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