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PrNdPuBiO7

Alexandria ALEX

Alex-ID: agm011237167 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PrNdPuBiO7
Alex-ID
agm011237167
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
345.46
ų
Cell a
7.8708
Å
Cell b
7.8708
Å
Cell c
7.8708
Å
α angle
120.94
°
β angle
118.73
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdPuBiO7
Pr
2.00 · 9.1%
Nd
2.00 · 9.1%
Pu
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-3.1594
eV/atom
Corrected total energy
-194.4608
eV
Raw total energy
-184.6288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
12.9010
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Nd3PuO7 NdPuO4 Pr3PuO7 Pr3Bi5O12

Computed at

2025-03-02 00:12:58

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: agm011237167).

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 agm011237167
data_agm011237167
_cell_length_a     7.87080
_cell_length_b     7.87080
_cell_length_c     7.87080
_cell_angle_alpha  120.94116
_cell_angle_beta   118.73337
_cell_angle_gamma  90.29268
_cell_volume       345.46326
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  O1 O 0.88162 0.63162 0.25000 1.00000
  O2 O 0.11838 0.36838 0.75000 1.00000
  O3 O 0.38419 0.63419 0.75000 1.00000
  O4 O 0.82363 0.07363 0.75000 1.00000
  O5 O 0.39096 0.08433 0.72375 1.00000
  O6 O 0.86058 0.66721 0.77625 1.00000
  O7 O 0.86058 0.08433 0.19337 1.00000
  O8 O 0.39096 0.66721 0.30663 1.00000
  O9 O 0.61581 0.36581 0.25000 1.00000
  O10 O 0.17637 0.92637 0.25000 1.00000
  O11 O 0.60904 0.91567 0.27625 1.00000
  O12 O 0.13942 0.33279 0.22375 1.00000
  O13 O 0.13942 0.91567 0.80663 1.00000
  O14 O 0.60904 0.33279 0.69337 1.00000
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