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Li3V8CdO16

Alexandria ALEX

Alex-ID: agm021192680 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Li3V8CdO16
Alex-ID
agm021192680
Elements
4
Sites
28
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
314.10
ų
Cell a
6.1493
Å
Cell b
6.1493
Å
Cell c
8.3064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V8CdO16
Li
3.00 · 10.7%
V
8.00 · 28.6%
Cd
1.00 · 3.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-2.3892
eV/atom
Corrected total energy
-225.8426
eV
Raw total energy
-201.1499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0973
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

V3O5 V2CdO4 Li3VO4 V2O3

Computed at

2024-12-11 01:25:43

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: agm021192680).

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 agm021192680
data_agm021192680
_cell_length_a     6.14935
_cell_length_b     6.14935
_cell_length_c     8.30643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.10339
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.75306 1.00000
  Li3 Li 0.00000 0.50000 0.24694 1.00000
  V1 V 0.24484 0.00000 0.37044 1.00000
  V2 V 0.75120 0.50000 0.88172 1.00000
  V3 V 0.75516 0.00000 0.37044 1.00000
  V4 V 0.24880 0.50000 0.88172 1.00000
  V5 V 0.50000 0.24880 0.11828 1.00000
  V6 V 0.00000 0.75516 0.62956 1.00000
  V7 V 0.50000 0.75120 0.11828 1.00000
  V8 V 0.00000 0.24484 0.62956 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72971 0.00000 0.14054 1.00000
  O2 O 0.20721 0.50000 0.63720 1.00000
  O3 O 0.27029 0.00000 0.14054 1.00000
  O4 O 0.79279 0.50000 0.63720 1.00000
  O5 O 0.50000 0.79279 0.36280 1.00000
  O6 O 0.00000 0.27029 0.85946 1.00000
  O7 O 0.50000 0.20721 0.36280 1.00000
  O8 O 0.00000 0.72971 0.85946 1.00000
  O9 O 0.27811 0.50000 0.11891 1.00000
  O10 O 0.77927 0.00000 0.61135 1.00000
  O11 O 0.72189 0.50000 0.11891 1.00000
  O12 O 0.22073 0.00000 0.61135 1.00000
  O13 O 0.50000 0.72189 0.88109 1.00000
  O14 O 0.00000 0.22073 0.38865 1.00000
  O15 O 0.50000 0.27811 0.88109 1.00000
  O16 O 0.00000 0.77927 0.38865 1.00000
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