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Sr2SiN3

Alexandria ALEX

Alex-ID: agm005754967 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2SiN3
Alex-ID
agm005754967
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.01
ų
Cell a
6.0100
Å
Cell b
4.9193
Å
Cell c
6.0100
Å
α angle
90.00
°
β angle
107.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SiN3
Sr
4.00 · 33.3%
Si
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3561
eV/atom
Formation energy
-0.8308
eV/atom
Corrected total energy
-75.2882
eV
Raw total energy
-75.2882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
3.3866
Total magnetisation
0.1684
μB

Additional Information

Prototype ID

AB2C3_2_spg63

Decomposition

SrSiN2 SrN2 Sr5(SiN3)2

Computed at

2023-08-23 22:21:51.108718

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: agm005754967).

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 agm005754967
data_agm005754967
_cell_length_a     6.01000
_cell_length_b     4.91934
_cell_length_c     6.01000
_cell_angle_alpha  90.00000
_cell_angle_beta   107.97970
_cell_angle_gamma  90.00000
_cell_volume       169.00974
_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
  Sr1 Sr 0.49883 0.25000 0.81276 1.00000
  Sr2 Sr 0.50117 0.75000 0.18724 1.00000
  Sr3 Sr 0.18724 0.75000 0.50117 1.00000
  Sr4 Sr 0.81276 0.25000 0.49883 1.00000
  Si1 Si 0.09777 0.25000 0.09777 1.00000
  Si2 Si 0.90223 0.75000 0.90223 1.00000
  N1 N 0.65648 0.75000 0.65648 1.00000
  N2 N 0.34352 0.25000 0.34352 1.00000
  N3 N 0.86774 0.50000 0.13226 1.00000
  N4 N 0.86774 0.00000 0.13226 1.00000
  N5 N 0.13226 0.50000 0.86774 1.00000
  N6 N 0.13226 0.00000 0.86774 1.00000
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