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PuBi5Pd6

Alexandria ALEX

Alex-ID: agm003678028 · Space group: C2/m (#12)

Basic Information

Formula
PuBi5Pd6
Alex-ID
agm003678028
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.98
ų
Cell a
7.2388
Å
Cell b
6.3466
Å
Cell c
7.2772
Å
α angle
64.15
°
β angle
79.81
°
γ angle
66.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBi5Pd6
Pu
1.00 · 8.3%
Bi
5.00 · 41.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.2511
eV/atom
Corrected total energy
-67.9068
eV
Raw total energy
-67.9068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
22.1106
Total magnetisation
-5.3065
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

Bi2Pd BiPd PuPd3

Computed at

2022-04-10 02:03:55.670512

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: agm003678028).

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 agm003678028
data_agm003678028
_cell_length_a     7.23880
_cell_length_b     6.34661
_cell_length_c     7.27719
_cell_angle_alpha  64.14712
_cell_angle_beta   79.80696
_cell_angle_gamma  66.05711
_cell_volume       274.97767
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.13118 0.73765 1.00000
  Bi2 Bi 1.00000 0.30766 0.38469 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Bi4 Bi 0.00000 0.69234 0.61531 1.00000
  Bi5 Bi 0.50000 0.86882 0.26235 1.00000
  Pd1 Pd 0.70320 0.12049 0.35261 1.00000
  Pd2 Pd 0.29680 0.52690 0.35261 1.00000
  Pd3 Pd 0.19280 0.31997 1.00000 1.00000
  Pd4 Pd 0.80720 0.68003 0.00000 1.00000
  Pd5 Pd 0.70320 0.47310 0.64739 1.00000
  Pd6 Pd 0.29680 0.87951 0.64739 1.00000
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