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VBiO2

Alexandria ALEX

Alex-ID: agm005258283 · Space group: I4_1/amd (#141)

Basic Information

Formula
VBiO2
Alex-ID
agm005258283
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
252.05
ų
Cell a
7.6644
Å
Cell b
7.6644
Å
Cell c
7.6644
Å
α angle
130.83
°
β angle
130.83
°
γ angle
72.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VBiO2
V
4.00 · 25.0%
Bi
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7141
eV/atom
Formation energy
-1.1868
eV/atom
Corrected total energy
-110.6520
eV
Raw total energy
-98.3056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
3.2800
Total magnetisation
13.2790
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Bi2O3 V2O3 Bi

Computed at

2023-05-07 09:03:45.273436

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: agm005258283).

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 agm005258283
data_agm005258283
_cell_length_a     7.66441
_cell_length_b     7.66441
_cell_length_c     7.66441
_cell_angle_alpha  130.83161
_cell_angle_beta   130.83161
_cell_angle_gamma  72.08075
_cell_volume       252.04666
_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
  V1 V 0.87500 0.62500 0.75000 1.00000
  V2 V 0.87500 0.12500 0.25000 1.00000
  V3 V 0.37500 0.12500 0.25000 1.00000
  V4 V 0.87500 0.12500 0.75000 1.00000
  Bi1 Bi 0.37500 0.12500 0.75000 1.00000
  Bi2 Bi 0.37500 0.62500 0.25000 1.00000
  Bi3 Bi 0.87500 0.62500 0.25000 1.00000
  Bi4 Bi 0.37500 0.62500 0.75000 1.00000
  O1 O 0.71429 0.42764 0.28666 1.00000
  O2 O 0.14098 0.42764 0.71334 1.00000
  O3 O 0.17764 0.39098 0.21334 1.00000
  O4 O 0.03571 0.82236 0.21334 1.00000
  O5 O 0.17764 0.96429 0.78666 1.00000
  O6 O 0.60902 0.82236 0.78666 1.00000
  O7 O 0.57236 0.85902 0.28666 1.00000
  O8 O 0.57236 0.28571 0.71334 1.00000
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