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PaVIO4

Alexandria ALEX

Alex-ID: agm005047780 · Space group: C2/m (#12)

Basic Information

Formula
PaVIO4
Alex-ID
agm005047780
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.21
ų
Cell a
6.4572
Å
Cell b
6.4572
Å
Cell c
6.9690
Å
α angle
77.02
°
β angle
77.02
°
γ angle
63.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaVIO4
Pa
2.00 · 14.3%
V
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-2.7726
eV/atom
Corrected total energy
-118.8164
eV
Raw total energy
-109.8341
eV

Electronic Structure

Indirect band gap
0.2146
eV
Direct band gap
0.2499
eV
DOS at Fermi level
1.3773
Total magnetisation
2.0033
μB

Additional Information

Prototype ID

ABCD4_544_spg12

Decomposition

Pa2O5 V2O3 I

Computed at

2022-07-16 09:29:52.237230

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: agm005047780).

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 agm005047780
data_agm005047780
_cell_length_a     6.45715
_cell_length_b     6.45715
_cell_length_c     6.96898
_cell_angle_alpha  77.02488
_cell_angle_beta   77.02488
_cell_angle_gamma  63.69242
_cell_volume       251.21181
_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
  Pa1 Pa 0.25599 0.25599 0.86855 1.00000
  Pa2 Pa 0.74401 0.74401 0.13145 1.00000
  V1 V 0.62828 0.62828 0.71864 1.00000
  V2 V 0.37172 0.37172 0.28136 1.00000
  I1 I 0.00995 0.00995 0.24944 1.00000
  I2 I 0.99005 0.99005 0.75056 1.00000
  O1 O 0.30011 0.30011 0.54001 1.00000
  O2 O 0.69989 0.69989 0.45999 1.00000
  O3 O 0.10741 0.49080 0.14329 1.00000
  O4 O 0.53911 0.53911 0.19933 1.00000
  O5 O 0.50920 0.89259 0.85671 1.00000
  O6 O 0.49080 0.10741 0.14329 1.00000
  O7 O 0.46089 0.46089 0.80067 1.00000
  O8 O 0.89259 0.50920 0.85671 1.00000
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