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Sr3Si6N4O9

Alexandria ALEX

Alex-ID: agm008709986 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Sr3Si6N4O9
Alex-ID
agm008709986
Elements
4
Sites
22
Space group
P3 (#143)
Crystal system
trigonal
Volume
297.78
ų
Cell a
7.1609
Å
Cell b
7.1609
Å
Cell c
6.7057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Si6N4O9
Sr
3.00 · 13.6%
Si
6.00 · 27.3%
N
4.00 · 18.2%
O
9.00 · 40.9%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.7572
eV/atom
Corrected total energy
-174.6983
eV
Raw total energy
-168.3776
eV

Electronic Structure

Indirect band gap
4.1119
eV
Direct band gap
4.4300
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C6D9_0_spg143

Decomposition

SrSiO3 Si3N4

Computed at

2024-04-07 18:01:47

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: agm008709986).

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 agm008709986
data_agm008709986
_cell_length_a     7.16086
_cell_length_b     7.16086
_cell_length_c     6.70566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       297.78482
_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 0.00000 0.00000 0.51883 1.00000
  Sr2 Sr 0.33333 0.66667 0.41980 1.00000
  Sr3 Sr 0.66667 0.33333 0.37525 1.00000
  Si1 Si 0.93120 0.37661 0.83894 1.00000
  Si2 Si 0.44541 0.06880 0.83894 1.00000
  Si3 Si 0.62339 0.55459 0.83894 1.00000
  Si4 Si 0.74186 0.96198 0.06360 1.00000
  Si5 Si 0.22012 0.25814 0.06360 1.00000
  Si6 Si 0.03802 0.77988 0.06360 1.00000
  N1 N 0.00000 0.00000 0.02526 1.00000
  N2 N 0.70553 0.12761 0.89870 1.00000
  N3 N 0.42208 0.29447 0.89870 1.00000
  N4 N 0.87239 0.57792 0.89870 1.00000
  O1 O 0.58450 0.70458 0.00427 1.00000
  O2 O 0.12008 0.41550 0.00427 1.00000
  O3 O 0.29542 0.87992 0.00427 1.00000
  O4 O 0.69996 0.99817 0.29409 1.00000
  O5 O 0.29820 0.30004 0.29409 1.00000
  O6 O 0.00183 0.70180 0.29409 1.00000
  O7 O 0.99702 0.37292 0.60919 1.00000
  O8 O 0.37590 0.00298 0.60919 1.00000
  O9 O 0.62708 0.62410 0.60919 1.00000
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