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Si2N3

Alexandria ALEX

Alex-ID: agm005508058 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Si2N3
Alex-ID
agm005508058
Elements
2
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
127.82
ų
Cell a
5.4050
Å
Cell b
5.4050
Å
Cell c
4.9177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2N3
Si
4.00 · 40.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3438
eV/atom
Formation energy
-0.8818
eV/atom
Corrected total energy
-78.2252
eV
Raw total energy
-78.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1844
eV
DOS at Fermi level
1.7325
Total magnetisation
1.9586
μB

Additional Information

Prototype ID

A2B3_18_spg36

Decomposition

Si3N4 N2

Computed at

2023-03-20 11:37:35.274295

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: agm005508058).

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 agm005508058
data_agm005508058
_cell_length_a     5.40499
_cell_length_b     5.40499
_cell_length_c     4.91770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.16627
_cell_volume       127.81671
_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 0.96306 0.32358 0.50035 1.00000
  Si2 Si 0.32358 0.96306 0.50035 1.00000
  Si3 Si 0.03694 0.67642 0.00035 1.00000
  Si4 Si 0.67642 0.03694 0.00035 1.00000
  N1 N 0.88959 0.35343 0.84129 1.00000
  N2 N 0.35343 0.88959 0.84129 1.00000
  N3 N 0.11041 0.64657 0.34129 1.00000
  N4 N 0.64657 0.11041 0.34129 1.00000
  N5 N 0.82947 0.82947 0.94671 1.00000
  N6 N 0.17053 0.17053 0.44671 1.00000
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