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PuVO4

Alexandria ALEX

Alex-ID: agm005758352 · Space group: C2/c (#15)

Basic Information

Formula
PuVO4
Alex-ID
agm005758352
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.41
ų
Cell a
5.1960
Å
Cell b
5.3540
Å
Cell c
6.6458
Å
α angle
113.77
°
β angle
119.61
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuVO4
Pu
2.00 · 16.7%
V
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-2.9376
eV/atom
Corrected total energy
-121.8184
eV
Raw total energy
-112.8361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
10.9780
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC4_2159_spg15

Decomposition

VO2 PuO2

Computed at

2023-07-31 00:22:05.436724

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: agm005758352).

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 agm005758352
data_agm005758352
_cell_length_a     5.19600
_cell_length_b     5.35401
_cell_length_c     6.64578
_cell_angle_alpha  113.77310
_cell_angle_beta   119.60692
_cell_angle_gamma  90.01039
_cell_volume       142.41250
_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
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  V1 V 0.74998 0.31111 1.00000 1.00000
  V2 V 0.25002 0.68889 0.00000 1.00000
  O1 O 0.89455 0.32094 0.77713 1.00000
  O2 O 0.60545 0.54418 0.22292 1.00000
  O3 O 0.10545 0.67906 0.22287 1.00000
  O4 O 0.39455 0.45582 0.77708 1.00000
  O5 O 0.97595 0.78109 0.74242 1.00000
  O6 O 0.52412 0.03897 0.25756 1.00000
  O7 O 0.02405 0.21891 0.25758 1.00000
  O8 O 0.47588 0.96103 0.74244 1.00000
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