Navigation

HEAS Data Platform · Materials Science Database

Pu2CuO6

Alexandria ALEX

Alex-ID: agm005707972 · Space group: P2_1/c (#14)

Basic Information

Formula
Pu2CuO6
Alex-ID
agm005707972
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
266.11
ų
Cell a
5.2289
Å
Cell b
5.3305
Å
Cell c
9.5760
Å
α angle
90.00
°
β angle
85.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CuO6
Pu
4.00 · 22.2%
Cu
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-2.6776
eV/atom
Corrected total energy
-173.3420
eV
Raw total energy
-164.9145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
14.9748
Total magnetisation
9.9859
μB

Additional Information

Prototype ID

AB2C6_758_spg58

Decomposition

Pu2O5 CuO

Computed at

2023-07-09 04:32:54.616486

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: agm005707972).

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 agm005707972
data_agm005707972
_cell_length_a     5.22888
_cell_length_b     5.33054
_cell_length_c     9.57597
_cell_angle_alpha  90.00000
_cell_angle_beta   85.57998
_cell_angle_gamma  90.00000
_cell_volume       266.11460
_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 0.50505 0.97385 0.68039 1.00000
  Pu2 Pu 0.99495 0.47385 0.81961 1.00000
  Pu3 Pu 0.00505 0.52615 0.18039 1.00000
  Pu4 Pu 0.49495 0.02615 0.31961 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.32050 0.17407 0.51634 1.00000
  O2 O 0.28086 0.65760 0.66462 1.00000
  O3 O 0.74185 0.26955 0.68808 1.00000
  O4 O 0.75815 0.76955 0.81192 1.00000
  O5 O 0.21914 0.15760 0.83538 1.00000
  O6 O 0.17950 0.67407 0.98366 1.00000
  O7 O 0.82050 0.32593 0.01634 1.00000
  O8 O 0.78086 0.84240 0.16462 1.00000
  O9 O 0.24185 0.23045 0.18808 1.00000
  O10 O 0.25815 0.73045 0.31192 1.00000
  O11 O 0.71914 0.34240 0.33538 1.00000
  O12 O 0.67950 0.82593 0.48366 1.00000
Get direct link