Navigation

HEAS Data Platform · Materials Science Database

Pr2Pu(BiN)2

Alexandria ALEX

Alex-ID: agm017361868 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Pu(BiN)2
Alex-ID
agm017361868
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.47
ų
Cell a
6.5096
Å
Cell b
6.5096
Å
Cell c
7.5489
Å
α angle
62.78
°
β angle
117.22
°
γ angle
141.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Pu(BiN)2
Pr
2.00 · 28.6%
Pu
1.00 · 14.3%
Bi
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.0971
eV/atom
Corrected total energy
-55.2467
eV
Raw total energy
-55.2467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.3154
Total magnetisation
3.4339
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

PrBi2 Pr4PuN5 Pu2BiN2 Pr2BiN

Computed at

2025-02-02 11:54:07

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: agm017361868).

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 agm017361868
data_agm017361868
_cell_length_a     6.50963
_cell_length_b     6.50963
_cell_length_c     7.54887
_cell_angle_alpha  62.77900
_cell_angle_beta   117.22100
_cell_angle_gamma  141.97071
_cell_volume       172.46892
_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 0.79633 0.20367 0.23553 1.00000
  Pr2 Pr 0.20367 0.79633 0.76447 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.44305 0.55695 0.65046 1.00000
  Bi2 Bi 0.55695 0.44305 0.34954 1.00000
  N1 N 0.82190 0.17810 0.92815 1.00000
  N2 N 0.17810 0.82190 0.07185 1.00000
Get direct link