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Sr2Ti6N2O11

Alexandria ALEX

Alex-ID: agm005221674 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Sr2Ti6N2O11
Alex-ID
agm005221674
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
269.76
ų
Cell a
7.8579
Å
Cell b
7.8579
Å
Cell c
9.3341
Å
α angle
82.27
°
β angle
82.27
°
γ angle
28.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ti6N2O11
Sr
2.00 · 9.5%
Ti
6.00 · 28.6%
N
2.00 · 9.5%
O
11.00 · 52.4%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-3.1899
eV/atom
Corrected total energy
-188.1821
eV
Raw total energy
-180.4569
eV

Electronic Structure

Indirect band gap
2.2364
eV
Direct band gap
2.2731
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C6D11_0_spg12

Decomposition

SrTi2O5 Ti5N6 TiO2 TiNO2

Computed at

2023-05-08 17:09:53.456300

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: agm005221674).

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 agm005221674
data_agm005221674
_cell_length_a     7.85787
_cell_length_b     7.85787
_cell_length_c     9.33407
_cell_angle_alpha  82.26896
_cell_angle_beta   82.26896
_cell_angle_gamma  28.20529
_cell_volume       269.76491
_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 0.54516 0.54516 0.21560 1.00000
  Sr2 Sr 0.44885 0.44885 0.76078 1.00000
  Ti1 Ti 0.11379 0.11379 0.90959 1.00000
  Ti2 Ti 0.16831 0.16831 0.56426 1.00000
  Ti3 Ti 0.23465 0.23465 0.23631 1.00000
  Ti4 Ti 0.75493 0.75493 0.77752 1.00000
  Ti5 Ti 0.83853 0.83853 0.44119 1.00000
  Ti6 Ti 0.88266 0.88266 0.08644 1.00000
  N1 N 0.64460 0.64460 0.89317 1.00000
  N2 N 0.99858 0.99858 0.00475 1.00000
  O1 O 0.07068 0.07068 0.70328 1.00000
  O2 O 0.12741 0.12741 0.38907 1.00000
  O3 O 0.16083 0.16083 0.10290 1.00000
  O4 O 0.70336 0.70336 0.57510 1.00000
  O5 O 0.75677 0.75677 0.25011 1.00000
  O6 O 0.24833 0.24833 0.74578 1.00000
  O7 O 0.29964 0.29964 0.43119 1.00000
  O8 O 0.35594 0.35594 0.11892 1.00000
  O9 O 0.84049 0.84049 0.90257 1.00000
  O10 O 0.88361 0.88361 0.60818 1.00000
  O11 O 0.93232 0.93232 0.29582 1.00000
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