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Na2Sr3Ti3Nb2O15

Alexandria ALEX

Alex-ID: agm010169904 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Na2Sr3Ti3Nb2O15
Alex-ID
agm010169904
Elements
5
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
313.29
ų
Cell a
14.3424
Å
Cell b
14.3424
Å
Cell c
3.9779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr3Ti3Nb2O15
Na
2.00 · 8.0%
Sr
3.00 · 12.0%
Ti
3.00 · 12.0%
Nb
2.00 · 8.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-3.2522
eV/atom
Corrected total energy
-207.2098
eV
Raw total energy
-196.6754
eV

Electronic Structure

Indirect band gap
1.5590
eV
Direct band gap
1.7299
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3E15_0_spg65

Decomposition

NaNbO3 SrTiO3

Computed at

2024-12-07 23:16:14.329241

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: agm010169904).

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 agm010169904
data_agm010169904
_cell_length_a     14.34237
_cell_length_b     14.34237
_cell_length_c     3.97790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.48822
_cell_volume       313.29316
_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
  Na1 Na 0.80773 0.19227 0.50000 1.00000
  Na2 Na 0.19227 0.80773 0.50000 1.00000
  Sr1 Sr 0.59753 0.40247 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Sr3 Sr 0.40247 0.59753 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.90108 0.09892 0.00000 1.00000
  Ti3 Ti 0.09892 0.90108 0.00000 1.00000
  Nb1 Nb 0.30044 0.69956 0.00000 1.00000
  Nb2 Nb 0.69956 0.30044 0.00000 1.00000
  O1 O 0.79847 0.69955 0.00000 1.00000
  O2 O 0.20153 0.30045 0.00000 1.00000
  O3 O 0.30045 0.20153 0.00000 1.00000
  O4 O 0.60075 0.89653 0.00000 1.00000
  O5 O 0.00000 0.50000 0.00000 1.00000
  O6 O 0.69955 0.79847 0.00000 1.00000
  O7 O 0.10347 0.39925 0.00000 1.00000
  O8 O 0.39925 0.10347 0.00000 1.00000
  O9 O 0.50000 0.00000 0.00000 1.00000
  O10 O 0.89653 0.60075 0.00000 1.00000
  O11 O 0.50000 0.50000 0.50000 1.00000
  O12 O 0.90264 0.09736 0.50000 1.00000
  O13 O 0.30381 0.69619 0.50000 1.00000
  O14 O 0.69619 0.30381 0.50000 1.00000
  O15 O 0.09736 0.90264 0.50000 1.00000
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