Navigation

HEAS Data Platform · Materials Science Database

Pu(AuO3)2

Alexandria ALEX

Alex-ID: agm005653731 · Space group: C2/c (#15)

Basic Information

Formula
Pu(AuO3)2
Alex-ID
agm005653731
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.61
ų
Cell a
8.0126
Å
Cell b
6.5178
Å
Cell c
6.5178
Å
α angle
62.71
°
β angle
81.20
°
γ angle
81.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AuO3)2
Pu
2.00 · 11.1%
Au
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-1.4627
eV/atom
Corrected total energy
-127.6011
eV
Raw total energy
-119.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.4754
Total magnetisation
3.9996
μB

Additional Information

Prototype ID

AB2C6_3001_spg15

Decomposition

PuO3 Au2O3

Computed at

2023-07-09 03:46:48.573154

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: agm005653731).

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 agm005653731
data_agm005653731
_cell_length_a     8.01256
_cell_length_b     6.51782
_cell_length_c     6.51782
_cell_angle_alpha  62.70855
_cell_angle_beta   81.20270
_cell_angle_gamma  81.20270
_cell_volume       297.60870
_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 0.25000 0.10861 0.89139 1.00000
  Pu2 Pu 0.75000 0.89139 0.10861 1.00000
  Au1 Au 0.24711 0.60449 0.89754 1.00000
  Au2 Au 0.25289 0.10246 0.39551 1.00000
  Au3 Au 0.75289 0.39551 0.10246 1.00000
  Au4 Au 0.74711 0.89754 0.60449 1.00000
  O1 O 0.37227 0.88881 0.68666 1.00000
  O2 O 0.12773 0.31334 0.11119 1.00000
  O3 O 0.62773 0.11119 0.31334 1.00000
  O4 O 0.87227 0.68666 0.88881 1.00000
  O5 O 0.86635 0.75215 0.40051 1.00000
  O6 O 0.63365 0.59949 0.24785 1.00000
  O7 O 0.13365 0.24785 0.59949 1.00000
  O8 O 0.36635 0.40051 0.75215 1.00000
  O9 O 0.12876 0.81693 0.03628 1.00000
  O10 O 0.37124 0.96372 0.18307 1.00000
  O11 O 0.87124 0.18307 0.96372 1.00000
  O12 O 0.62876 0.03628 0.81693 1.00000
Get direct link