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Na12ThO7

Alexandria ALEX

Alex-ID: agm005773963 · Space group: R-3 (#148)

Basic Information

Formula
Na12ThO7
Alex-ID
agm005773963
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
384.45
ų
Cell a
8.8416
Å
Cell b
7.6743
Å
Cell c
7.6743
Å
α angle
106.19
°
β angle
112.58
°
γ angle
112.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12ThO7
Na
12.00 · 60.0%
Th
1.00 · 5.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-1.7023
eV/atom
Corrected total energy
-92.0040
eV
Raw total energy
-87.0880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
3.5942
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Na2ThO3 Na2O Na

Computed at

2023-07-16 04:17:38.218987

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: agm005773963).

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 agm005773963
data_agm005773963
_cell_length_a     8.84158
_cell_length_b     7.67427
_cell_length_c     7.67427
_cell_angle_alpha  106.18710
_cell_angle_beta   112.58389
_cell_angle_gamma  112.58389
_cell_volume       384.44835
_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 0.19691 0.53189 0.13323 1.00000
  Na2 Na 0.93632 0.13323 0.60134 1.00000
  Na3 Na 0.63090 0.80349 0.06824 1.00000
  Na4 Na 0.43735 0.06824 0.26475 1.00000
  Na5 Na 0.33498 0.39866 0.53189 1.00000
  Na6 Na 0.17259 0.73525 0.80349 1.00000
  Na7 Na 0.82741 0.26475 0.19651 1.00000
  Na8 Na 0.66502 0.60134 0.46811 1.00000
  Na9 Na 0.56265 0.93176 0.73525 1.00000
  Na10 Na 0.36910 0.19651 0.93176 1.00000
  Na11 Na 0.06368 0.86677 0.39866 1.00000
  Na12 Na 0.80309 0.46811 0.86677 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  O1 O 0.11482 0.78852 0.10046 1.00000
  O2 O 0.98565 0.10046 0.31194 1.00000
  O3 O 0.67370 0.68806 0.78852 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.32630 0.31194 0.21148 1.00000
  O6 O 0.01435 0.89954 0.68806 1.00000
  O7 O 0.88518 0.21148 0.89954 1.00000
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