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V2CdO10

Alexandria ALEX

Alex-ID: agm005286527 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
V2CdO10
Alex-ID
agm005286527
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
459.93
ų
Cell a
7.0888
Å
Cell b
8.5326
Å
Cell c
8.5326
Å
α angle
72.66
°
β angle
73.22
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CdO10
V
4.00 · 15.4%
Cd
2.00 · 7.7%
O
20.00 · 76.9%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.6701
eV/atom
Corrected total energy
-180.9077
eV
Raw total energy
-160.1339
eV

Electronic Structure

Indirect band gap
1.6586
eV
Direct band gap
1.6624
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9139
μB

Additional Information

Prototype ID

AB2C10_67_spg15

Decomposition

V2CdO10

Computed at

2022-12-13 04:43:35.127163

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: agm005286527).

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 agm005286527
data_agm005286527
_cell_length_a     7.08883
_cell_length_b     8.53258
_cell_length_c     8.53258
_cell_angle_alpha  72.65706
_cell_angle_beta   73.22251
_cell_angle_gamma  73.22251
_cell_volume       459.93057
_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 0.55689 0.37694 0.32059 1.00000
  V2 V 0.05689 0.32059 0.37694 1.00000
  V3 V 0.93506 0.11921 0.17546 1.00000
  V4 V 0.43506 0.17546 0.11921 1.00000
  Cd1 Cd 0.74596 0.74801 0.24810 1.00000
  Cd2 Cd 0.24596 0.24810 0.74801 1.00000
  O1 O 0.57498 0.57645 0.22631 1.00000
  O2 O 0.07498 0.22631 0.57645 1.00000
  O3 O 0.94739 0.52754 0.36489 1.00000
  O4 O 0.44739 0.36489 0.52754 1.00000
  O5 O 0.66563 0.22988 0.15232 1.00000
  O6 O 0.16563 0.15232 0.22988 1.00000
  O7 O 0.82636 0.26626 0.34370 1.00000
  O8 O 0.32636 0.34370 0.26626 1.00000
  O9 O 0.54453 0.96850 0.13128 1.00000
  O10 O 0.04453 0.13128 0.96850 1.00000
  O11 O 0.91695 0.91971 0.26965 1.00000
  O12 O 0.41695 0.26965 0.91971 1.00000
  O13 O 0.10397 0.69778 0.96592 1.00000
  O14 O 0.60397 0.96592 0.69778 1.00000
  O15 O 0.76228 0.95661 0.73626 1.00000
  O16 O 0.26228 0.73626 0.95661 1.00000
  O17 O 0.39133 0.79726 0.52989 1.00000
  O18 O 0.89133 0.52989 0.79726 1.00000
  O19 O 0.73147 0.53782 0.76203 1.00000
  O20 O 0.23147 0.76203 0.53782 1.00000
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