Navigation

HEAS Data Platform · Materials Science Database

Ba2Na2Nb3O10

Alexandria ALEX

Alex-ID: agm009103170 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Na2Nb3O10
Alex-ID
agm009103170
Elements
4
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.56
ų
Cell a
14.8361
Å
Cell b
14.8361
Å
Cell c
14.8361
Å
α angle
164.15
°
β angle
164.15
°
γ angle
22.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na2Nb3O10
Ba
2.00 · 11.8%
Na
2.00 · 11.8%
Nb
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-3.0064
eV/atom
Corrected total energy
-137.3845
eV
Raw total energy
-130.3616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1736
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3D10_2_spg139

Decomposition

Ba9Nb10O30 Ba5Nb4O15 Na3NbO4 NaNbO3

Computed at

2024-04-14 00:22:16

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: agm009103170).

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 agm009103170
data_agm009103170
_cell_length_a     14.83615
_cell_length_b     14.83615
_cell_length_c     14.83615
_cell_angle_alpha  164.14960
_cell_angle_beta   164.14960
_cell_angle_gamma  22.48852
_cell_volume       243.56208
_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
  Ba1 Ba 0.57408 0.57408 0.00000 1.00000
  Ba2 Ba 0.42592 0.42592 0.00000 1.00000
  Na1 Na 0.70878 0.70878 0.00000 1.00000
  Na2 Na 0.29122 0.29122 0.00000 1.00000
  Nb1 Nb 0.85009 0.85009 0.00000 1.00000
  Nb2 Nb 0.14991 0.14991 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.64229 0.14229 0.50000 1.00000
  O2 O 0.14229 0.64229 0.50000 1.00000
  O3 O 0.35771 0.85771 0.50000 1.00000
  O4 O 0.85771 0.35771 0.50000 1.00000
  O5 O 0.21298 0.21298 0.00000 1.00000
  O6 O 0.78702 0.78702 0.00000 1.00000
  O7 O 0.06985 0.06985 0.00000 1.00000
  O8 O 0.00000 0.50000 0.50000 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.93015 0.93015 0.00000 1.00000
Get direct link