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Pu(CuO2)3

Alexandria ALEX

Alex-ID: agm005992261 · Space group: P-1 (#2)

Basic Information

Formula
Pu(CuO2)3
Alex-ID
agm005992261
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.90
ų
Cell a
5.8858
Å
Cell b
6.3846
Å
Cell c
5.6908
Å
α angle
61.02
°
β angle
61.84
°
γ angle
57.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CuO2)3
Pu
1.00 · 10.0%
Cu
3.00 · 30.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-1.6378
eV/atom
Corrected total energy
-72.9386
eV
Raw total energy
-68.7248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0926
eV
DOS at Fermi level
4.7576
Total magnetisation
0.8375
μB

Additional Information

Prototype ID

AB3C6_1165_spg12

Decomposition

PuO3 CuO

Computed at

2023-10-12 07:32:01

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: agm005992261).

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 agm005992261
data_agm005992261
_cell_length_a     5.88583
_cell_length_b     6.38463
_cell_length_c     5.69084
_cell_angle_alpha  61.02357
_cell_angle_beta   61.83857
_cell_angle_gamma  57.31500
_cell_volume       150.89797
_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 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.75159 0.82366 0.20129 1.00000
  O2 O 0.24841 0.17634 0.79871 1.00000
  O3 O 0.73990 0.29658 0.74434 1.00000
  O4 O 0.26010 0.70342 0.25566 1.00000
  O5 O 0.30724 0.76353 0.70499 1.00000
  O6 O 0.69276 0.23647 0.29501 1.00000
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