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V2Cd3O8

Alexandria ALEX

Alex-ID: agm005648102 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
V2Cd3O8
Alex-ID
agm005648102
Elements
3
Sites
26
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
366.16
ų
Cell a
6.6788
Å
Cell b
6.9953
Å
Cell c
8.9193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cd3O8
V
4.00 · 15.4%
Cd
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.9664
eV/atom
Corrected total energy
-172.4739
eV
Raw total energy
-154.5093
eV

Electronic Structure

Indirect band gap
2.6962
eV
Direct band gap
2.6962
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_25_spg64

Decomposition

V2Cd2O7 CdO

Computed at

2023-06-16 04:22:48.158433

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: agm005648102).

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 agm005648102
data_agm005648102
_cell_length_a     6.67885
_cell_length_b     6.99525
_cell_length_c     8.91930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.51471
_cell_volume       366.16232
_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 0.61740 0.23481 0.11985 1.00000
  V2 V 0.88260 0.76519 0.61985 1.00000
  V3 V 0.11740 0.23481 0.38015 1.00000
  V4 V 0.38260 0.76519 0.88015 1.00000
  Cd1 Cd 0.60939 0.71879 0.25000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.89061 0.28121 0.75000 1.00000
  Cd4 Cd 0.10939 0.71879 0.25000 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Cd6 Cd 0.39061 0.28121 0.75000 1.00000
  O1 O 0.59601 0.76751 0.99113 1.00000
  O2 O 0.67150 0.76751 0.50887 1.00000
  O3 O 0.99852 0.99704 0.74727 1.00000
  O4 O 0.76065 0.52130 0.72137 1.00000
  O5 O 0.50148 0.00296 0.24727 1.00000
  O6 O 0.73935 0.47870 0.22137 1.00000
  O7 O 0.09601 0.76751 0.50887 1.00000
  O8 O 0.82850 0.23249 0.00887 1.00000
  O9 O 0.17150 0.76751 0.99113 1.00000
  O10 O 0.90399 0.23249 0.49113 1.00000
  O11 O 0.00148 0.00296 0.25273 1.00000
  O12 O 0.49852 0.99704 0.75273 1.00000
  O13 O 0.23935 0.47870 0.27863 1.00000
  O14 O 0.26065 0.52130 0.77863 1.00000
  O15 O 0.32850 0.23249 0.49113 1.00000
  O16 O 0.40399 0.23249 0.00887 1.00000
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