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Ba2ScNbO6

Alexandria ALEX

Alex-ID: agm010857366 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2ScNbO6
Alex-ID
agm010857366
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
292.04
ų
Cell a
10.2598
Å
Cell b
10.2598
Å
Cell c
10.2598
Å
α angle
33.44
°
β angle
33.44
°
γ angle
33.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ScNbO6
Ba
4.00 · 20.0%
Sc
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-3.4654
eV/atom
Corrected total energy
-169.2996
eV
Raw total energy
-160.8721
eV

Electronic Structure

Indirect band gap
2.2568
eV
Direct band gap
2.2568
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2575_spg166

Decomposition

Ba2ScNbO6

Computed at

2024-04-10 06:06:52.124172

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: agm010857366).

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 agm010857366
data_agm010857366
_cell_length_a     10.25976
_cell_length_b     10.25976
_cell_length_c     10.25976
_cell_angle_alpha  33.43864
_cell_angle_beta   33.43864
_cell_angle_gamma  33.43864
_cell_volume       292.03963
_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 0.75244 0.75244 0.75244 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.24756 0.24756 0.24756 1.00000
  Ba4 Ba 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.87207 0.87207 0.87207 1.00000
  Sc2 Sc 0.12793 0.12793 0.12793 1.00000
  Nb1 Nb 0.37655 0.37655 0.37655 1.00000
  Nb2 Nb 0.62345 0.62345 0.62345 1.00000
  O1 O 0.73579 0.25221 0.25221 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.26421 0.74779 0.74779 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.74779 0.26421 0.74779 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
  O8 O 0.25221 0.73579 0.25221 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.74779 0.74779 0.26421 1.00000
  O11 O 0.00000 0.00000 0.50000 1.00000
  O12 O 0.25221 0.25221 0.73579 1.00000
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