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Na2TiO3

Alexandria ALEX

Alex-ID: agm002228641 · Space group: C2/m (#12)

Basic Information

Formula
Na2TiO3
Alex-ID
agm002228641
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.96
ų
Cell a
5.7495
Å
Cell b
5.3699
Å
Cell c
5.3700
Å
α angle
119.97
°
β angle
99.28
°
γ angle
99.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiO3
Na
4.00 · 33.3%
O
6.00 · 50.0%
Ti
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-2.7498
eV/atom
Corrected total energy
-83.8123
eV
Raw total energy
-79.5985
eV

Electronic Structure

Indirect band gap
3.1778
eV
Direct band gap
3.1912
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Na2TiO3

Computed at

2018-07-20 17:40:51

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: agm002228641).

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 agm002228641
data_agm002228641
_cell_length_a     5.74953
_cell_length_b     5.36995
_cell_length_c     5.36995
_cell_angle_alpha  119.97189
_cell_angle_beta   99.27827
_cell_angle_gamma  99.27828
_cell_volume       135.95857
_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 0.99952 0.65872 0.84278 1.00000
  Na2 Na 0.99952 0.34175 0.15975 1.00000
  Na3 Na 0.99955 0.00026 0.50127 1.00000
  Na4 Na 0.49953 0.50021 0.00123 1.00000
  O1 O 0.29732 0.43182 0.55380 1.00000
  O2 O 0.70173 0.56859 0.44869 1.00000
  O3 O 0.29732 0.05277 0.93287 1.00000
  O4 O 0.70401 0.19146 0.69250 1.00000
  O5 O 0.70174 0.94765 0.06963 1.00000
  O6 O 0.29503 0.80893 0.30997 1.00000
  Ti1 Ti 0.49952 0.16808 0.33335 1.00000
  Ti2 Ti 0.49953 0.83233 0.66911 1.00000
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