Navigation

HEAS Data Platform · Materials Science Database

Na3LiTiO4

Alexandria ALEX

Alex-ID: agm085777520 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na3LiTiO4
Alex-ID
agm085777520
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.72
ų
Cell a
5.6301
Å
Cell b
5.8368
Å
Cell c
5.9212
Å
α angle
98.31
°
β angle
114.11
°
γ angle
108.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiTiO4
Na
3.00 · 33.3%
Li
1.00 · 11.1%
Ti
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-2.4133
eV/atom
Corrected total energy
-55.3186
eV
Raw total energy
-52.5094
eV

Electronic Structure

Indirect band gap
3.1757
eV
Direct band gap
3.2040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1367
μB

Additional Information

Prototype ID

ABC3D4_260_spg1

Decomposition

Na4TiO4 Li4TiO4

Computed at

2025-02-23 03:43:01

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: agm085777520).

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 agm085777520
data_agm085777520
_cell_length_a     5.63010
_cell_length_b     5.83682
_cell_length_c     5.92122
_cell_angle_alpha  98.31231
_cell_angle_beta   114.11263
_cell_angle_gamma  108.51895
_cell_volume       159.72401
_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 0.21213 0.26319 0.42857 1.00000
  Na2 Na 0.80089 0.67810 0.56052 1.00000
  Na3 Na 0.51856 0.85103 0.98535 1.00000
  Li1 Li 0.98989 0.49433 0.06617 1.00000
  Ti1 Ti 0.47825 0.33325 0.98992 1.00000
  O1 O 0.78433 0.29251 0.22235 1.00000
  O2 O 0.21271 0.02948 0.74257 1.00000
  O3 O 0.64605 0.53952 0.83910 1.00000
  O4 O 0.35719 0.51859 0.16547 1.00000
Get direct link