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Pu2CuPbO8

Alexandria ALEX

Alex-ID: agm004900655 · Space group: Cmmm (#65)

Basic Information

Formula
Pu2CuPbO8
Alex-ID
agm004900655
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.84
ų
Cell a
5.0437
Å
Cell b
5.0431
Å
Cell c
6.9304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
85.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CuPbO8
Pu
2.00 · 16.7%
Cu
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-2.3582
eV/atom
Corrected total energy
-104.4958
eV
Raw total energy
-98.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
5.6839
Total magnetisation
2.9541
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

PuPbO4 PuO3 CuO

Computed at

2023-01-06 08:07:59.869891

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: agm004900655).

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 agm004900655
data_agm004900655
_cell_length_a     5.04365
_cell_length_b     5.04310
_cell_length_c     6.93043
_cell_angle_alpha  89.99884
_cell_angle_beta   90.00061
_cell_angle_gamma  85.92825
_cell_volume       175.83510
_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 0.50001 0.49999 0.75892 1.00000
  Pu2 Pu 0.49999 0.50001 0.24108 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21642 0.78191 0.21979 1.00000
  O2 O 0.67623 0.67751 1.00000 1.00000
  O3 O 0.78356 0.21811 0.21981 1.00000
  O4 O 0.78358 0.21809 0.78021 1.00000
  O5 O 0.32377 0.32249 0.00000 1.00000
  O6 O 0.21644 0.78189 0.78019 1.00000
  O7 O 0.66832 0.66986 0.50000 1.00000
  O8 O 0.33168 0.33014 0.50000 1.00000
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