Ba6Na2Nb4O17

Alexandria ALEX

Alex-ID: agm010159264 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Ba6Na2Nb4O17

Alex-ID

agm010159264

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

482.03

Å³

Cell a

6.0744

Cell b

6.0744

Cell c

15.1873

α angle

89.77

β angle

89.77

γ angle

59.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6Na2Nb4O17

6.00 · 20.7%

2.00 · 6.9%

4.00 · 13.8%

17.00 · 58.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.1207

eV/atom

Corrected total energy

-229.2424

Raw total energy

-217.3034

Electronic Structure

Indirect band gap

3.0677

Direct band gap

3.0863

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C6D17_5_spg5

Decomposition

Ba6Na2Nb4O17

Computed at

2024-08-24 23:54:11.994921

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: agm010159264).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010159264
data_agm010159264
_cell_length_a     6.07436
_cell_length_b     6.07436
_cell_length_c     15.18730
_cell_angle_alpha  89.77486
_cell_angle_beta   89.77486
_cell_angle_gamma  59.33904
_cell_volume       482.03277
_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 0.32450 0.34740 0.35381 1.00000
  Ba2 Ba 0.65260 0.67550 0.64619 1.00000
  Ba3 Ba 0.66994 0.66593 0.19018 1.00000
  Ba4 Ba 0.33407 0.33006 0.80982 1.00000
  Ba5 Ba 0.98905 0.01095 0.50000 1.00000
  Ba6 Ba 0.04797 0.95203 0.00000 1.00000
  Na1 Na 0.99820 0.00216 0.25415 1.00000
  Na2 Na 0.99784 0.00180 0.74585 1.00000
  Nb1 Nb 0.65698 0.67776 0.41402 1.00000
  Nb2 Nb 0.32224 0.34302 0.58598 1.00000
  Nb3 Nb 0.34512 0.32201 0.10249 1.00000
  Nb4 Nb 0.67799 0.65488 0.89751 1.00000
  O1 O 0.15029 0.18516 0.14570 1.00000
  O2 O 0.23441 0.62151 0.16750 1.00000
  O3 O 0.68985 0.10077 0.13253 1.00000
  O4 O 0.81484 0.84971 0.85430 1.00000
  O5 O 0.89923 0.31015 0.86747 1.00000
  O6 O 0.37849 0.76559 0.83250 1.00000
  O7 O 0.46662 0.53338 0.50000 1.00000
  O8 O 0.52194 0.00570 0.50205 1.00000
  O9 O 0.99430 0.47806 0.49795 1.00000
  O10 O 0.84459 0.79532 0.34447 1.00000
  O11 O 0.76903 0.37399 0.34268 1.00000
  O12 O 0.34691 0.87731 0.34776 1.00000
  O13 O 0.20468 0.15541 0.65553 1.00000
  O14 O 0.12269 0.65309 0.65224 1.00000
  O15 O 0.62601 0.23097 0.65732 1.00000
  O16 O 0.27417 0.41747 0.98348 1.00000
  O17 O 0.58253 0.72583 0.01652 1.00000

Get direct link