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V2CdBiO6

Alexandria ALEX

Alex-ID: agm004975321 · Space group: C2/c (#15)

Basic Information

Formula
V2CdBiO6
Alex-ID
agm004975321
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
323.47
ų
Cell a
6.2048
Å
Cell b
7.5479
Å
Cell c
7.5479
Å
α angle
80.55
°
β angle
73.45
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CdBiO6
V
4.00 · 20.0%
Cd
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-1.9489
eV/atom
Corrected total energy
-144.5591
eV
Raw total energy
-129.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
2.9732
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_1741_spg15

Decomposition

VCdBiO5 V3(Bi3O8)2 V2CdO4 Bi2O3

Computed at

2023-01-15 07:43:04.371698

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: agm004975321).

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 agm004975321
data_agm004975321
_cell_length_a     6.20477
_cell_length_b     7.54787
_cell_length_c     7.54787
_cell_angle_alpha  80.54555
_cell_angle_beta   73.44816
_cell_angle_gamma  73.44816
_cell_volume       323.46835
_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 0.27425 0.79171 0.61653 1.00000
  V2 V 0.22575 0.38347 0.20829 1.00000
  V3 V 0.72575 0.20829 0.38347 1.00000
  V4 V 0.77425 0.61653 0.79171 1.00000
  Cd1 Cd 0.25000 0.28967 0.71033 1.00000
  Cd2 Cd 0.75000 0.71033 0.28967 1.00000
  Bi1 Bi 0.25000 0.89363 0.10637 1.00000
  Bi2 Bi 0.75000 0.10637 0.89363 1.00000
  O1 O 0.14865 0.99549 0.75084 1.00000
  O2 O 0.35135 0.24916 0.00451 1.00000
  O3 O 0.85135 0.00451 0.24916 1.00000
  O4 O 0.64865 0.75084 0.99549 1.00000
  O5 O 0.36211 0.85406 0.35836 1.00000
  O6 O 0.13789 0.64164 0.14594 1.00000
  O7 O 0.63789 0.14594 0.64164 1.00000
  O8 O 0.86211 0.35836 0.85406 1.00000
  O9 O 0.08902 0.62517 0.67706 1.00000
  O10 O 0.41098 0.32294 0.37483 1.00000
  O11 O 0.91098 0.37483 0.32294 1.00000
  O12 O 0.58902 0.67706 0.62517 1.00000
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