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V(IO4)2

Alexandria ALEX

Alex-ID: agm003522962 · Space group: C2/m (#12)

Basic Information

Formula
V(IO4)2
Alex-ID
agm003522962
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.65
ų
Cell a
5.4170
Å
Cell b
6.6368
Å
Cell c
6.6368
Å
α angle
68.83
°
β angle
77.46
°
γ angle
77.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(IO4)2
V
1.00 · 9.1%
I
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3637
eV/atom
Formation energy
-0.8608
eV/atom
Corrected total energy
-61.3532
eV
Raw total energy
-54.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_153_spg12

Decomposition

VO3 I2O5

Computed at

2022-03-17 01:11:46.176829

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: agm003522962).

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 agm003522962
data_agm003522962
_cell_length_a     5.41696
_cell_length_b     6.63676
_cell_length_c     6.63676
_cell_angle_alpha  68.82530
_cell_angle_beta   77.46397
_cell_angle_gamma  77.46397
_cell_volume       214.65093
_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 0.00000 0.00000 0.00000 1.00000
  I1 I 0.35249 0.16578 0.16578 1.00000
  I2 I 0.64751 0.83422 0.83422 1.00000
  O1 O 0.82544 0.09401 0.75126 1.00000
  O2 O 0.17456 0.24874 0.90599 1.00000
  O3 O 0.72464 0.15485 0.15485 1.00000
  O4 O 0.27536 0.84515 0.84515 1.00000
  O5 O 0.82544 0.75126 0.09401 1.00000
  O6 O 0.17456 0.90599 0.24874 1.00000
  O7 O 0.20873 0.33164 0.33164 1.00000
  O8 O 0.79127 0.66836 0.66836 1.00000
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