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Ba3V4O9

Alexandria ALEX

Alex-ID: agm008317692 · Space group: R-3m (#166)

Basic Information

Formula
Ba3V4O9
Alex-ID
agm008317692
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.72
ų
Cell a
8.4607
Å
Cell b
8.4607
Å
Cell c
8.4607
Å
α angle
39.31
°
β angle
39.31
°
γ angle
39.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3V4O9
Ba
3.00 · 18.8%
V
4.00 · 25.0%
O
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-2.6325
eV/atom
Corrected total energy
-128.9866
eV
Raw total energy
-115.9380
eV

Electronic Structure

Indirect band gap
0.0365
eV
Direct band gap
0.1120
eV
DOS at Fermi level
4.6335
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A3B4C9_47_spg146

Decomposition

BaV10O15 Ba3V2O8 V

Computed at

2024-05-15 06:26:04.837127

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: agm008317692).

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 agm008317692
data_agm008317692
_cell_length_a     8.46073
_cell_length_b     8.46073
_cell_length_c     8.46073
_cell_angle_alpha  39.30914
_cell_angle_beta   39.30914
_cell_angle_gamma  39.30914
_cell_volume       218.71970
_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 0.07592 0.07592 0.07592 1.00000
  Ba2 Ba 0.92408 0.92408 0.92408 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  V1 V 0.66185 0.66185 0.66185 1.00000
  V2 V 0.21809 0.21809 0.21809 1.00000
  V3 V 0.33815 0.33815 0.33815 1.00000
  V4 V 0.78191 0.78191 0.78191 1.00000
  O1 O 0.56289 0.56289 0.04015 1.00000
  O2 O 0.56289 0.04015 0.56289 1.00000
  O3 O 0.04015 0.56289 0.56289 1.00000
  O4 O 0.43711 0.43711 0.95985 1.00000
  O5 O 0.43711 0.95985 0.43711 1.00000
  O6 O 0.95985 0.43711 0.43711 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
  O8 O 0.00000 0.00000 0.50000 1.00000
  O9 O 0.50000 0.00000 0.00000 1.00000
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