Navigation

HEAS Data Platform · Materials Science Database

Na3LiTh3O8

Alexandria ALEX

Alex-ID: agm004683064 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3LiTh3O8
Alex-ID
agm004683064
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.23
ų
Cell a
7.1709
Å
Cell b
7.1700
Å
Cell c
6.9090
Å
α angle
121.27
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiTh3O8
Na
3.00 · 20.0%
Li
1.00 · 6.7%
Th
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-3.0981
eV/atom
Corrected total energy
-114.2758
eV
Raw total energy
-108.6575
eV

Electronic Structure

Indirect band gap
3.5549
eV
Direct band gap
3.6069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Na2ThO3 Li2O ThO2

Computed at

2023-02-08 19:32:07.217493

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: agm004683064).

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 agm004683064
data_agm004683064
_cell_length_a     7.17095
_cell_length_b     7.17002
_cell_length_c     6.90900
_cell_angle_alpha  121.27332
_cell_angle_beta   89.99858
_cell_angle_gamma  120.00568
_cell_volume       246.22505
_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
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25822 0.51644 0.27478 1.00000
  O2 O 0.74178 0.48356 0.72522 1.00000
  O3 O 0.76237 0.52473 0.30449 1.00000
  O4 O 0.23763 0.47527 0.69551 1.00000
  O5 O 0.76224 0.04195 0.30432 1.00000
  O6 O 0.23776 0.95805 0.69568 1.00000
  O7 O 0.27972 0.04196 0.30432 1.00000
  O8 O 0.72028 0.95804 0.69568 1.00000
Get direct link