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Na3TiO3

Alexandria ALEX

Alex-ID: agm003544129 · Space group: C2/m (#12)

Basic Information

Formula
Na3TiO3
Alex-ID
agm003544129
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.40
ų
Cell a
6.1364
Å
Cell b
6.1364
Å
Cell c
5.9664
Å
α angle
94.54
°
β angle
94.54
°
γ angle
112.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TiO3
Na
6.00 · 42.9%
Ti
2.00 · 14.3%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-2.2506
eV/atom
Corrected total energy
-84.9614
eV
Raw total energy
-80.7476
eV

Electronic Structure

Indirect band gap
0.0251
eV
Direct band gap
0.0251
eV
DOS at Fermi level
2.1079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

Na2TiO3 Na

Computed at

2022-04-03 05:51:58.587160

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: agm003544129).

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 agm003544129
data_agm003544129
_cell_length_a     6.13637
_cell_length_b     6.13637
_cell_length_c     5.96638
_cell_angle_alpha  94.54027
_cell_angle_beta   94.54027
_cell_angle_gamma  112.53145
_cell_volume       205.39660
_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 0.63832 0.63832 0.34947 1.00000
  Na2 Na 0.19039 0.80961 0.50000 1.00000
  Na3 Na 0.80961 0.19039 0.50000 1.00000
  Na4 Na 0.27352 0.72648 0.00000 1.00000
  Na5 Na 0.72648 0.27352 0.00000 1.00000
  Na6 Na 0.36168 0.36168 0.65053 1.00000
  Ti1 Ti 0.80268 0.80268 0.85839 1.00000
  Ti2 Ti 0.19732 0.19732 0.14161 1.00000
  O1 O 0.91879 0.91879 0.18621 1.00000
  O2 O 0.84967 0.55645 0.71223 1.00000
  O3 O 0.55645 0.84967 0.71223 1.00000
  O4 O 0.15033 0.44355 0.28777 1.00000
  O5 O 0.44355 0.15033 0.28777 1.00000
  O6 O 0.08121 0.08121 0.81379 1.00000
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