Navigation

HEAS Data Platform · Materials Science Database

Na3LiZr3O8

Alexandria ALEX

Alex-ID: agm004683058 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3LiZr3O8
Alex-ID
agm004683058
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.33
ų
Cell a
6.4387
Å
Cell b
6.4387
Å
Cell c
6.6594
Å
α angle
118.92
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiZr3O8
Na
3.00 · 20.0%
Li
1.00 · 6.7%
Zr
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-3.0040
eV/atom
Corrected total energy
-116.2417
eV
Raw total energy
-110.6234
eV

Electronic Structure

Indirect band gap
3.1734
eV
Direct band gap
3.3886
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Li2ZrO3 Na2ZrO3 ZrO2

Computed at

2022-07-02 20:33:41.466847

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: agm004683058).

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 agm004683058
data_agm004683058
_cell_length_a     6.43874
_cell_length_b     6.43866
_cell_length_c     6.65938
_cell_angle_alpha  118.92146
_cell_angle_beta   89.99941
_cell_angle_gamma  120.00183
_cell_volume       198.33396
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  O1 O 0.26189 0.52377 0.28571 1.00000
  O2 O 0.73811 0.47623 0.71429 1.00000
  O3 O 0.76146 0.52292 0.30613 1.00000
  O4 O 0.23854 0.47708 0.69387 1.00000
  O5 O 0.76147 0.04459 0.30612 1.00000
  O6 O 0.23853 0.95541 0.69388 1.00000
  O7 O 0.28312 0.04459 0.30612 1.00000
  O8 O 0.71688 0.95541 0.69388 1.00000
Get direct link