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PuVZn2O6

Alexandria ALEX

Alex-ID: agm004976342 · Space group: C2/c (#15)

Basic Information

Formula
PuVZn2O6
Alex-ID
agm004976342
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.71
ų
Cell a
5.4319
Å
Cell b
6.8486
Å
Cell c
6.8486
Å
α angle
76.94
°
β angle
81.48
°
γ angle
81.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuVZn2O6
Pu
2.00 · 10.0%
V
2.00 · 10.0%
Zn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-2.4062
eV/atom
Corrected total energy
-159.6358
eV
Raw total energy
-147.8443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.1739
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_1518_spg15

Decomposition

V3Zn2O8 PuO2 ZnO

Computed at

2022-07-31 16:22:01.217245

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: agm004976342).

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 agm004976342
data_agm004976342
_cell_length_a     5.43188
_cell_length_b     6.84863
_cell_length_c     6.84863
_cell_angle_alpha  76.94067
_cell_angle_beta   81.48431
_cell_angle_gamma  81.48431
_cell_volume       243.70689
_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 0.25000 0.33574 0.66426 1.00000
  Pu2 Pu 0.75000 0.66426 0.33574 1.00000
  V1 V 0.25000 0.90628 0.09372 1.00000
  V2 V 0.75000 0.09372 0.90628 1.00000
  Zn1 Zn 0.20953 0.83514 0.61485 1.00000
  Zn2 Zn 0.29047 0.38515 0.16486 1.00000
  Zn3 Zn 0.79047 0.16486 0.38515 1.00000
  Zn4 Zn 0.70953 0.61485 0.83514 1.00000
  O1 O 0.11364 0.00804 0.80598 1.00000
  O2 O 0.38636 0.19402 0.99196 1.00000
  O3 O 0.88636 0.99196 0.19402 1.00000
  O4 O 0.61364 0.80598 0.00804 1.00000
  O5 O 0.36822 0.89787 0.33271 1.00000
  O6 O 0.13178 0.66729 0.10213 1.00000
  O7 O 0.63178 0.10213 0.66729 1.00000
  O8 O 0.86822 0.33271 0.89787 1.00000
  O9 O 0.96160 0.66120 0.59047 1.00000
  O10 O 0.53840 0.40953 0.33880 1.00000
  O11 O 0.03840 0.33880 0.40953 1.00000
  O12 O 0.46160 0.59047 0.66120 1.00000
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