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NaTi5O8

Alexandria ALEX

Alex-ID: agm006114522 · Space group: C2/m (#12)

Basic Information

Formula
NaTi5O8
Alex-ID
agm006114522
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.21
ų
Cell a
2.9965
Å
Cell b
7.2960
Å
Cell c
7.8317
Å
α angle
106.10
°
β angle
101.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTi5O8
Na
1.00 · 7.1%
Ti
5.00 · 35.7%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-3.0941
eV/atom
Corrected total energy
-123.7765
eV
Raw total energy
-118.1582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
5.6539
Total magnetisation
0.7968
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

NaTi2O4 Ti2O3 TiO

Computed at

2023-08-13 17:37:08.737412

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: agm006114522).

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 agm006114522
data_agm006114522
_cell_length_a     2.99650
_cell_length_b     7.29600
_cell_length_c     7.83170
_cell_angle_alpha  106.09819
_cell_angle_beta   101.02899
_cell_angle_gamma  90.00001
_cell_volume       161.21220
_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 0.50025 0.49969 0.00051 1.00000
  Ti1 Ti 0.29581 0.66551 0.59163 1.00000
  Ti2 Ti 0.70415 0.33453 0.40830 1.00000
  Ti3 Ti 0.34257 0.04531 0.68514 1.00000
  Ti4 Ti 0.65740 0.95476 0.31480 1.00000
  Ti5 Ti 0.99999 0.99997 0.99998 1.00000
  O1 O 0.23156 0.15046 0.46312 1.00000
  O2 O 0.76841 0.84961 0.53682 1.00000
  O3 O 0.17079 0.48259 0.34158 1.00000
  O4 O 0.82912 0.51748 0.65824 1.00000
  O5 O 0.07893 0.80840 0.15785 1.00000
  O6 O 0.92107 0.19161 0.84214 1.00000
  O7 O 0.42069 0.85906 0.84139 1.00000
  O8 O 0.57925 0.14101 0.15851 1.00000
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