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Y5V2O12

Alexandria ALEX

Alex-ID: agm005682127 · Space group: C2/m (#12)

Basic Information

Formula
Y5V2O12
Alex-ID
agm005682127
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.04
ų
Cell a
5.7998
Å
Cell b
6.7812
Å
Cell c
7.3454
Å
α angle
105.79
°
β angle
90.00
°
γ angle
115.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5V2O12
Y
5.00 · 26.3%
V
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-3.5044
eV/atom
Corrected total energy
-176.6349
eV
Raw total energy
-164.8434
eV

Electronic Structure

Indirect band gap
0.7161
eV
Direct band gap
0.9959
eV
DOS at Fermi level
-0.1014
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A2B5C12_320_spg12

Decomposition

YVO3 YVO4 Y2O3

Computed at

2023-06-27 13:37:52.864201

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: agm005682127).

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 agm005682127
data_agm005682127
_cell_length_a     5.79980
_cell_length_b     6.78122
_cell_length_c     7.34536
_cell_angle_alpha  105.78647
_cell_angle_beta   90.00000
_cell_angle_gamma  115.31771
_cell_volume       249.03564
_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
  Y1 Y 0.30594 0.61188 0.64170 1.00000
  Y2 Y 0.31081 0.62162 0.17012 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.68919 0.37838 0.82988 1.00000
  Y5 Y 0.69406 0.38812 0.35830 1.00000
  V1 V 0.76710 0.00000 0.00000 1.00000
  V2 V 0.23290 0.00000 0.00000 1.00000
  O1 O 0.00062 0.00124 0.18570 1.00000
  O2 O 0.09804 0.68124 0.92084 1.00000
  O3 O 0.58321 0.68124 0.92084 1.00000
  O4 O 0.09700 0.69295 0.42386 1.00000
  O5 O 0.59595 0.69295 0.42386 1.00000
  O6 O 0.49983 0.99966 0.82258 1.00000
  O7 O 0.50017 0.00034 0.17742 1.00000
  O8 O 0.90300 0.30705 0.57614 1.00000
  O9 O 0.40405 0.30705 0.57614 1.00000
  O10 O 0.90196 0.31876 0.07916 1.00000
  O11 O 0.41679 0.31876 0.07916 1.00000
  O12 O 0.99938 0.99876 0.81430 1.00000
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