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Pu2ZnO6

Alexandria ALEX

Alex-ID: agm005709740 · Space group: Pnnm (#58)

Basic Information

Formula
Pu2ZnO6
Alex-ID
agm005709740
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
259.42
ų
Cell a
5.1136
Å
Cell b
5.4508
Å
Cell c
9.3071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ZnO6
Pu
4.00 · 22.2%
Zn
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-2.8485
eV/atom
Corrected total energy
-170.6549
eV
Raw total energy
-162.2274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
16.4189
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C6_641_spg14

Decomposition

Pu2O5 ZnO

Computed at

2023-07-09 03:23:52.923877

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: agm005709740).

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 agm005709740
data_agm005709740
_cell_length_a     5.11358
_cell_length_b     5.45078
_cell_length_c     9.30708
_cell_angle_alpha  90.00466
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.41638
_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 0.50018 0.00002 0.18459 1.00000
  Pu2 Pu 0.00018 0.49998 0.31541 1.00000
  Pu3 Pu 0.99982 0.50002 0.68459 1.00000
  Pu4 Pu 0.49982 0.99998 0.81541 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.22857 0.17049 0.67072 1.00000
  O2 O 0.22899 0.17051 0.32937 1.00000
  O3 O 0.31064 0.16107 0.00008 1.00000
  O4 O 0.81064 0.33893 0.49992 1.00000
  O5 O 0.72899 0.32949 0.17063 1.00000
  O6 O 0.72857 0.32951 0.82928 1.00000
  O7 O 0.77143 0.82951 0.32928 1.00000
  O8 O 0.77101 0.82949 0.67063 1.00000
  O9 O 0.68936 0.83893 0.99992 1.00000
  O10 O 0.18936 0.66107 0.50008 1.00000
  O11 O 0.27101 0.67051 0.82937 1.00000
  O12 O 0.27143 0.67049 0.17072 1.00000
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