Navigation

HEAS Data Platform · Materials Science Database

Ba2NbBiO6

Alexandria ALEX

Alex-ID: agm002175035 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2NbBiO6
Alex-ID
agm002175035
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.29
ų
Cell a
6.1090
Å
Cell b
6.1091
Å
Cell c
6.1496
Å
α angle
90.36
°
β angle
119.45
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NbBiO6
Nb
1.00 · 10.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-2.8429
eV/atom
Corrected total energy
-75.9745
eV
Raw total energy
-71.7608
eV

Electronic Structure

Indirect band gap
2.0455
eV
Direct band gap
2.0694
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba2Bi2O5 Bi2O3 Ba3Nb2O8

Computed at

2018-06-09 04:16:24

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: agm002175035).

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 agm002175035
data_agm002175035
_cell_length_a     6.10903
_cell_length_b     6.10910
_cell_length_c     6.14960
_cell_angle_alpha  90.35865
_cell_angle_beta   119.45445
_cell_angle_gamma  119.92609
_cell_volume       163.29018
_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
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 1.00000 1.00000 1.00000
  O1 O 0.99536 0.23031 0.69227 1.00000
  O2 O 0.00464 0.76969 0.30773 1.00000
  O3 O 0.46196 0.69687 0.69184 1.00000
  O4 O 0.93318 0.27002 0.20378 1.00000
  O5 O 0.53804 0.30313 0.30816 1.00000
  O6 O 0.06682 0.72998 0.79622 1.00000
  Ba1 Ba 0.49410 0.24867 0.74283 1.00000
  Ba2 Ba 0.50590 0.75133 0.25717 1.00000
Get direct link