Navigation

HEAS Data Platform · Materials Science Database

Pr2Pu2Bi5

Alexandria ALEX

Alex-ID: agm008984043 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Pu2Bi5
Alex-ID
agm008984043
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.25
ų
Cell a
4.6347
Å
Cell b
6.5351
Å
Cell c
12.5887
Å
α angle
56.80
°
β angle
79.36
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Pu2Bi5
Pr
2.00 · 22.2%
Pu
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.5313
eV/atom
Corrected total energy
-62.4185
eV
Raw total energy
-62.4185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
28.3764
Total magnetisation
10.9451
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

PuBi PuBi2 PrBi

Computed at

2024-08-04 18:40:34.502847

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: agm008984043).

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 agm008984043
data_agm008984043
_cell_length_a     4.63471
_cell_length_b     6.53510
_cell_length_c     12.58875
_cell_angle_alpha  56.80291
_cell_angle_beta   79.35927
_cell_angle_gamma  89.93261
_cell_volume       311.25196
_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 0.19580 0.63597 0.60739 1.00000
  Pr2 Pr 0.80420 0.36403 0.39261 1.00000
  Pu1 Pu 0.58344 0.92716 0.83408 1.00000
  Pu2 Pu 0.41656 0.07284 0.16592 1.00000
  Bi1 Bi 0.42114 0.56897 0.15855 1.00000
  Bi2 Bi 0.57886 0.43103 0.84145 1.00000
  Bi3 Bi 0.19192 0.12572 0.61720 1.00000
  Bi4 Bi 0.80808 0.87428 0.38280 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
Get direct link