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Ba2NbV3O12

Alexandria ALEX

Alex-ID: agm004493992 · Space group: R-3m (#166)

Basic Information

Formula
Ba2NbV3O12
Alex-ID
agm004493992
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.40
ų
Cell a
7.1880
Å
Cell b
7.1880
Å
Cell c
7.1880
Å
α angle
58.47
°
β angle
58.47
°
γ angle
58.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NbV3O12
Ba
2.00 · 11.1%
Nb
1.00 · 5.6%
V
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-2.6724
eV/atom
Corrected total energy
-148.8724
eV
Raw total energy
-135.3989
eV

Electronic Structure

Indirect band gap
1.5572
eV
Direct band gap
1.8525
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Ba3V4O13 BaNb2V2O11

Computed at

2022-06-20 20:17:48.058919

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: agm004493992).

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 agm004493992
data_agm004493992
_cell_length_a     7.18802
_cell_length_b     7.18802
_cell_length_c     7.18802
_cell_angle_alpha  58.46782
_cell_angle_beta   58.46782
_cell_angle_gamma  58.46782
_cell_volume       253.40445
_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 0.61703 0.61703 0.61703 1.00000
  Ba2 Ba 0.38297 0.38297 0.38297 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31124 0.31124 0.92519 1.00000
  O2 O 0.92303 0.92303 0.33780 1.00000
  O3 O 0.33780 0.92303 0.92303 1.00000
  O4 O 0.92519 0.31124 0.31124 1.00000
  O5 O 0.92303 0.33780 0.92303 1.00000
  O6 O 0.31124 0.92519 0.31124 1.00000
  O7 O 0.68876 0.68876 0.07481 1.00000
  O8 O 0.07697 0.07697 0.66220 1.00000
  O9 O 0.66220 0.07697 0.07697 1.00000
  O10 O 0.07481 0.68876 0.68876 1.00000
  O11 O 0.07697 0.66220 0.07697 1.00000
  O12 O 0.68876 0.07481 0.68876 1.00000
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