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YV2O2

Alexandria ALEX

Alex-ID: agm005280169 · Space group: I4_1/amd (#141)

Basic Information

Formula
YV2O2
Alex-ID
agm005280169
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
365.66
ų
Cell a
7.8031
Å
Cell b
7.8031
Å
Cell c
7.8031
Å
α angle
109.98
°
β angle
109.98
°
γ angle
108.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YV2O2
Y
4.00 · 20.0%
V
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
1.3922
eV/atom
Formation energy
-1.0197
eV/atom
Corrected total energy
-158.8606
eV
Raw total energy
-139.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9924
Total magnetisation
24.5989
μB

Additional Information

Prototype ID

AB2C2_1035_spg141

Decomposition

YVO3 Y2O3 V

Computed at

2023-05-08 08:44:36.064596

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: agm005280169).

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 agm005280169
data_agm005280169
_cell_length_a     7.80307
_cell_length_b     7.80307
_cell_length_c     7.80307
_cell_angle_alpha  109.98149
_cell_angle_beta   109.98149
_cell_angle_gamma  108.45544
_cell_volume       365.65539
_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 0.12500 0.87500 0.25000 1.00000
  Y2 Y 0.62500 0.87500 0.75000 1.00000
  Y3 Y 0.12500 0.37500 0.25000 1.00000
  Y4 Y 0.12500 0.87500 0.75000 1.00000
  V1 V 0.06364 0.24256 0.82108 1.00000
  V2 V 0.42148 0.24256 0.17892 1.00000
  V3 V 0.49256 0.17148 0.67892 1.00000
  V4 V 0.82852 0.50744 0.32108 1.00000
  V5 V 0.18636 0.50744 0.67892 1.00000
  V6 V 0.49256 0.81364 0.32108 1.00000
  V7 V 0.75744 0.57852 0.82108 1.00000
  V8 V 0.75744 0.93636 0.17892 1.00000
  O1 O 0.74245 0.09183 0.65063 1.00000
  O2 O 0.44120 0.09183 0.34937 1.00000
  O3 O 0.34183 0.19120 0.84937 1.00000
  O4 O 0.80880 0.65817 0.15063 1.00000
  O5 O 0.50755 0.65817 0.84937 1.00000
  O6 O 0.34183 0.49245 0.15063 1.00000
  O7 O 0.90817 0.55880 0.65063 1.00000
  O8 O 0.90817 0.25755 0.34937 1.00000
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