Navigation

HEAS Data Platform · Materials Science Database

Pr2PuScO8

Alexandria ALEX

Alex-ID: agm004902986 · Space group: P-1 (#2)

Basic Information

Formula
Pr2PuScO8
Alex-ID
agm004902986
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.77
ų
Cell a
4.1185
Å
Cell b
5.5172
Å
Cell c
7.5651
Å
α angle
94.34
°
β angle
88.95
°
γ angle
97.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PuScO8
Pr
2.00 · 16.7%
Pu
1.00 · 8.3%
Sc
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-3.3747
eV/atom
Corrected total energy
-110.3928
eV
Raw total energy
-104.7745
eV

Electronic Structure

Indirect band gap
0.4843
eV
Direct band gap
0.5433
eV
DOS at Fermi level
0.0423
Total magnetisation
0.9982
μB

Additional Information

Prototype ID

ABC2D8_765_spg10

Decomposition

Pr6PuO12 PrO2 PrPuO5 Sc2O3

Computed at

2023-01-07 18:59:08.961373

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: agm004902986).

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 agm004902986
data_agm004902986
_cell_length_a     4.11851
_cell_length_b     5.51718
_cell_length_c     7.56508
_cell_angle_alpha  94.33687
_cell_angle_beta   88.94681
_cell_angle_gamma  97.91949
_cell_volume       169.76547
_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
  Pr1 Pr 0.50815 0.47109 0.73740 1.00000
  Pr2 Pr 0.49185 0.52891 0.26260 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  O1 O 0.04703 0.78113 0.24874 1.00000
  O2 O 0.58398 0.78415 0.00753 1.00000
  O3 O 0.92842 0.23443 0.19909 1.00000
  O4 O 0.95297 0.21887 0.75126 1.00000
  O5 O 0.41602 0.21585 0.99247 1.00000
  O6 O 0.07158 0.76557 0.80091 1.00000
  O7 O 0.58034 0.76273 0.52651 1.00000
  O8 O 0.41966 0.23727 0.47349 1.00000
Get direct link