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Pu6Cu8As8O3

Alexandria ALEX

Alex-ID: agm008778115 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Pu6Cu8As8O3
Alex-ID
agm008778115
Elements
4
Sites
25
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
428.46
ų
Cell a
14.2266
Å
Cell b
14.2266
Å
Cell c
5.5417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Cu8As8O3
Pu
6.00 · 24.0%
Cu
8.00 · 32.0%
As
8.00 · 32.0%
O
3.00 · 12.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-1.0486
eV/atom
Corrected total energy
-197.5578
eV
Raw total energy
-195.4509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
48.0992
Total magnetisation
9.2948
μB

Additional Information

Prototype ID

A3B6C8D8_1_spg21

Decomposition

PuCuAsO Pu2AsO2 PuCuAs2 Cu

Computed at

2024-11-18 05:39:49.046345

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: agm008778115).

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 agm008778115
data_agm008778115
_cell_length_a     14.22661
_cell_length_b     14.22661
_cell_length_c     5.54171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.54240
_cell_volume       428.45918
_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 0.19467 0.28470 0.73967 1.00000
  Pu2 Pu 0.71530 0.80533 0.26033 1.00000
  Pu3 Pu 0.28470 0.19467 0.26033 1.00000
  Pu4 Pu 0.80533 0.71530 0.73967 1.00000
  Pu5 Pu 0.00000 0.50000 0.24832 1.00000
  Pu6 Pu 0.50000 0.00000 0.75168 1.00000
  Cu1 Cu 0.14471 0.85529 0.50000 1.00000
  Cu2 Cu 0.64894 0.35106 0.00000 1.00000
  Cu3 Cu 0.64652 0.35348 0.50000 1.00000
  Cu4 Cu 0.14616 0.85384 0.00000 1.00000
  Cu5 Cu 0.35348 0.64652 0.50000 1.00000
  Cu6 Cu 0.85384 0.14616 0.00000 1.00000
  Cu7 Cu 0.85529 0.14471 0.50000 1.00000
  Cu8 Cu 0.35106 0.64894 0.00000 1.00000
  As1 As 0.35158 0.16459 0.75769 1.00000
  As2 As 0.83541 0.64842 0.24231 1.00000
  As3 As 0.16459 0.35158 0.24231 1.00000
  As4 As 0.64842 0.83541 0.75769 1.00000
  As5 As 0.04527 0.44713 0.74670 1.00000
  As6 As 0.55287 0.95473 0.25330 1.00000
  As7 As 0.44713 0.04527 0.25330 1.00000
  As8 As 0.95473 0.55287 0.74670 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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