Navigation

HEAS Data Platform · Materials Science Database

Ba3NbRu2O9

Alexandria ALEX

Alex-ID: agm044811091 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ba3NbRu2O9
Alex-ID
agm044811091
Elements
4
Sites
30
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
421.91
ų
Cell a
5.8242
Å
Cell b
5.8242
Å
Cell c
14.3620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NbRu2O9
Ba
6.00 · 20.0%
Nb
2.00 · 6.7%
Ru
4.00 · 13.3%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-2.5918
eV/atom
Corrected total energy
-235.7801
eV
Raw total energy
-223.1389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6324
Total magnetisation
0.0187
μB

Additional Information

Prototype ID

AB2C3D9_24_spg194

Decomposition

Ba5Nb4O15 Ba4Nb(RuO4)3 Ru

Computed at

2024-12-06 01:03:11

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: agm044811091).

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 agm044811091
data_agm044811091
_cell_length_a     5.82423
_cell_length_b     5.82423
_cell_length_c     14.36205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       421.91344
_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 0.33333 0.66667 0.90601 1.00000
  Ba2 Ba 0.66667 0.33333 0.09399 1.00000
  Ba3 Ba 0.66667 0.33333 0.40601 1.00000
  Ba4 Ba 0.33333 0.66667 0.59399 1.00000
  Ba5 Ba 0.00000 0.00000 0.25000 1.00000
  Ba6 Ba 0.00000 0.00000 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.33749 1.00000
  Ru2 Ru 0.66667 0.33333 0.83749 1.00000
  Ru3 Ru 0.33333 0.66667 0.16251 1.00000
  Ru4 Ru 0.66667 0.33333 0.66251 1.00000
  O1 O 0.67003 0.83501 0.41943 1.00000
  O2 O 0.32997 0.16499 0.58057 1.00000
  O3 O 0.49112 0.50888 0.25000 1.00000
  O4 O 0.32997 0.16499 0.91943 1.00000
  O5 O 0.83501 0.67003 0.91943 1.00000
  O6 O 0.50888 0.01776 0.75000 1.00000
  O7 O 0.16499 0.32997 0.08057 1.00000
  O8 O 0.16499 0.83501 0.08057 1.00000
  O9 O 0.16499 0.32997 0.41943 1.00000
  O10 O 0.01776 0.50888 0.25000 1.00000
  O11 O 0.98224 0.49112 0.75000 1.00000
  O12 O 0.67003 0.83501 0.08057 1.00000
  O13 O 0.50888 0.49112 0.75000 1.00000
  O14 O 0.49112 0.98224 0.25000 1.00000
  O15 O 0.83501 0.67003 0.58057 1.00000
  O16 O 0.83501 0.16499 0.58057 1.00000
  O17 O 0.83501 0.16499 0.91943 1.00000
  O18 O 0.16499 0.83501 0.41943 1.00000
Get direct link