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NaThNO

Alexandria ALEX

Alex-ID: agm005216637 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaThNO
Alex-ID
agm005216637
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.47
ų
Cell a
3.9392
Å
Cell b
3.9392
Å
Cell c
9.6094
Å
α angle
78.17
°
β angle
78.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaThNO
Na
2.00 · 25.0%
Th
2.00 · 25.0%
N
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-2.1478
eV/atom
Corrected total energy
-60.4867
eV
Raw total energy
-59.0821
eV

Electronic Structure

Indirect band gap
1.4100
eV
Direct band gap
2.4567
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_61_spg166

Decomposition

Na2ThO3 NaN3 Th3N4 Na

Computed at

2022-07-10 15:38:38.644646

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: agm005216637).

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 agm005216637
data_agm005216637
_cell_length_a     3.93923
_cell_length_b     3.93923
_cell_length_c     9.60942
_cell_angle_alpha  78.17243
_cell_angle_beta   78.17243
_cell_angle_gamma  60.00000
_cell_volume       125.46800
_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 0.80397 0.80397 0.58809 1.00000
  Na2 Na 0.19603 0.19603 0.41191 1.00000
  Th1 Th 0.61376 0.61376 0.15871 1.00000
  Th2 Th 0.38624 0.38624 0.84129 1.00000
  N1 N 0.69895 0.69895 0.90315 1.00000
  N2 N 0.30105 0.30105 0.09685 1.00000
  O1 O 0.10903 0.10903 0.67290 1.00000
  O2 O 0.89097 0.89097 0.32710 1.00000
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