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Na2Ac2NbO6

Alexandria ALEX

Alex-ID: agm004582017 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Ac2NbO6
Alex-ID
agm004582017
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.94
ų
Cell a
6.2970
Å
Cell b
6.2970
Å
Cell c
5.9135
Å
α angle
96.15
°
β angle
96.15
°
γ angle
119.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ac2NbO6
Na
2.00 · 18.2%
Ac
2.00 · 18.2%
Nb
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2247
eV/atom
Formation energy
-2.8640
eV/atom
Corrected total energy
-82.1782
eV
Raw total energy
-77.9644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2410
eV
DOS at Fermi level
1.5927
Total magnetisation
0.9427
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NaNbO2 Na3NbO4 Ac2O3

Computed at

2022-06-24 17:06:13.731581

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: agm004582017).

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 agm004582017
data_agm004582017
_cell_length_a     6.29704
_cell_length_b     6.29704
_cell_length_c     5.91352
_cell_angle_alpha  96.14516
_cell_angle_beta   96.14516
_cell_angle_gamma  119.72729
_cell_volume       198.94488
_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 0.87363 0.12637 0.00000 1.00000
  Na2 Na 0.12637 0.87363 0.00000 1.00000
  Ac1 Ac 0.33782 0.66218 0.50000 1.00000
  Ac2 Ac 0.66218 0.33782 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.76266 0.76266 0.70468 1.00000
  O2 O 0.02837 0.32253 0.68522 1.00000
  O3 O 0.23734 0.23734 0.29532 1.00000
  O4 O 0.32253 0.02837 0.68522 1.00000
  O5 O 0.97163 0.67747 0.31478 1.00000
  O6 O 0.67747 0.97163 0.31478 1.00000
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