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V3CdO9

Alexandria ALEX

Alex-ID: agm005995046 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
V3CdO9
Alex-ID
agm005995046
Elements
3
Sites
26
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
422.12
ų
Cell a
7.4070
Å
Cell b
7.4070
Å
Cell c
7.7863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CdO9
V
6.00 · 23.1%
Cd
2.00 · 7.7%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-2.0057
eV/atom
Corrected total energy
-197.9546
eV
Raw total energy
-175.2213
eV

Electronic Structure

Indirect band gap
0.0795
eV
Direct band gap
0.0804
eV
DOS at Fermi level
6.2894
Total magnetisation
2.0311
μB

Additional Information

Prototype ID

AB3C9_388_spg20

Decomposition

V2CdO6 V2O5 V2CdO10

Computed at

2023-08-10 08:29:30.254567

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: agm005995046).

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 agm005995046
data_agm005995046
_cell_length_a     7.40703
_cell_length_b     7.40703
_cell_length_c     7.78626
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  98.83358
_cell_volume       422.11857
_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 0.18591 0.77596 0.02485 1.00000
  V2 V 0.81409 0.22404 0.52485 1.00000
  V3 V 0.77596 0.18591 0.97515 1.00000
  V4 V 0.22404 0.81409 0.47515 1.00000
  V5 V 0.23310 0.23310 1.00000 1.00000
  V6 V 0.76690 0.76690 0.50000 1.00000
  Cd1 Cd 0.66590 0.66590 0.00000 1.00000
  Cd2 Cd 0.33410 0.33410 0.50000 1.00000
  O1 O 0.24044 0.00170 0.93534 1.00000
  O2 O 0.75956 0.99830 0.43534 1.00000
  O3 O 0.00170 0.24044 0.06466 1.00000
  O4 O 0.99830 0.75956 0.56466 1.00000
  O5 O 0.29622 0.35230 0.81738 1.00000
  O6 O 0.70378 0.64770 0.31738 1.00000
  O7 O 0.35230 0.29622 0.18262 1.00000
  O8 O 0.64770 0.70378 0.68262 1.00000
  O9 O 0.34845 0.64587 0.52177 1.00000
  O10 O 0.65155 0.35413 0.02177 1.00000
  O11 O 0.64587 0.34845 0.47823 1.00000
  O12 O 0.35413 0.65155 0.97823 1.00000
  O13 O 0.32476 0.02343 0.53664 1.00000
  O14 O 0.67524 0.97657 0.03664 1.00000
  O15 O 0.02343 0.32476 0.46336 1.00000
  O16 O 0.97657 0.67524 0.96336 1.00000
  O17 O 0.18331 0.81669 0.25000 1.00000
  O18 O 0.81669 0.18331 0.75000 1.00000
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