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PrNd2PuO8

Alexandria ALEX

Alex-ID: agm004906960 · Space group: P2/m (#10)

Basic Information

Formula
PrNd2PuO8
Alex-ID
agm004906960
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
172.70
ų
Cell a
4.0825
Å
Cell b
5.5788
Å
Cell c
7.6289
Å
α angle
90.05
°
β angle
89.98
°
γ angle
96.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2PuO8
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Pu
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-3.4426
eV/atom
Corrected total energy
-109.6378
eV
Raw total energy
-104.0195
eV

Electronic Structure

Indirect band gap
0.1085
eV
Direct band gap
0.1085
eV
DOS at Fermi level
1.4956
Total magnetisation
0.9895
μB

Additional Information

Prototype ID

ABC2D8_357_spg10

Decomposition

PrPuO5 PrO2 Nd6PuO12

Computed at

2023-01-05 22:55:33.655764

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: agm004906960).

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 agm004906960
data_agm004906960
_cell_length_a     4.08247
_cell_length_b     5.57878
_cell_length_c     7.62887
_cell_angle_alpha  90.04614
_cell_angle_beta   89.97918
_cell_angle_gamma  96.29152
_cell_volume       172.70270
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.49994 0.49948 0.74446 1.00000
  Nd2 Nd 0.50006 0.50052 0.25554 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04699 0.76668 0.21514 1.00000
  O2 O 0.57885 0.78831 0.00009 1.00000
  O3 O 0.95238 0.23192 0.21455 1.00000
  O4 O 0.95301 0.23332 0.78486 1.00000
  O5 O 0.42115 0.21169 0.99991 1.00000
  O6 O 0.04762 0.76808 0.78545 1.00000
  O7 O 0.49368 0.74471 0.50036 1.00000
  O8 O 0.50632 0.25529 0.49964 1.00000
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