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PrPuBiN

Alexandria ALEX

Alex-ID: agm005209956 · Space group: P4/nmm (#129)

Basic Information

Formula
PrPuBiN
Alex-ID
agm005209956
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
205.68
ų
Cell a
4.7542
Å
Cell b
4.7542
Å
Cell c
9.1000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPuBiN
Pr
2.00 · 25.0%
Pu
2.00 · 25.0%
Bi
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
-1.0166
eV/atom
Corrected total energy
-70.0315
eV
Raw total energy
-70.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
23.9770
Total magnetisation
9.8119
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

PrBi PuN

Computed at

2022-07-10 15:40:38.233735

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: agm005209956).

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 agm005209956
data_agm005209956
_cell_length_a     4.75422
_cell_length_b     4.75422
_cell_length_c     9.09997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.68302
_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
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.82658 1.00000
  Pu2 Pu 0.00000 0.50000 0.17342 1.00000
  Bi1 Bi 0.00000 0.50000 0.80982 1.00000
  Bi2 Bi 0.50000 0.00000 0.19018 1.00000
  N1 N 0.00000 0.50000 0.40529 1.00000
  N2 N 0.50000 0.00000 0.59471 1.00000
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