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Na2Mg2NbO6

Alexandria ALEX

Alex-ID: agm004582011 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Mg2NbO6
Alex-ID
agm004582011
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.97
ų
Cell a
5.3628
Å
Cell b
5.3628
Å
Cell c
5.8521
Å
α angle
99.68
°
β angle
99.68
°
γ angle
119.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg2NbO6
Na
2.00 · 18.2%
Mg
2.00 · 18.2%
Nb
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-2.5645
eV/atom
Corrected total energy
-73.8557
eV
Raw total energy
-69.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
8.0846
Total magnetisation
1.0716
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NaNbO3 NaO4 Na3NbO4 MgO

Computed at

2022-06-24 16:52:58.669622

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: agm004582011).

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 agm004582011
data_agm004582011
_cell_length_a     5.36277
_cell_length_b     5.36277
_cell_length_c     5.85209
_cell_angle_alpha  99.67636
_cell_angle_beta   99.67636
_cell_angle_gamma  119.57382
_cell_volume       137.96887
_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 0.82802 0.17198 0.00000 1.00000
  Na2 Na 0.17198 0.82802 0.00000 1.00000
  Mg1 Mg 0.33823 0.66177 0.50000 1.00000
  Mg2 Mg 0.66177 0.33823 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75559 0.75559 0.69473 1.00000
  O2 O 0.06148 0.38795 0.69461 1.00000
  O3 O 0.24441 0.24441 0.30527 1.00000
  O4 O 0.38795 0.06148 0.69461 1.00000
  O5 O 0.93852 0.61205 0.30539 1.00000
  O6 O 0.61205 0.93852 0.30539 1.00000
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