Navigation

HEAS Data Platform · Materials Science Database

Pu4Bi2PbAu

Alexandria ALEX

Alex-ID: agm004804460 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu4Bi2PbAu
Alex-ID
agm004804460
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.71
ų
Cell a
5.3931
Å
Cell b
5.3931
Å
Cell c
9.3366
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Bi2PbAu
Pu
4.00 · 50.0%
Bi
2.00 · 25.0%
Pb
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-74.1033
eV
Raw total energy
-74.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.9995
Total magnetisation
23.9342
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Pu2PbAu2 PuPb3 PuPb Pu4Bi3

Computed at

2023-01-21 17:46:36.719579

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: agm004804460).

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 agm004804460
data_agm004804460
_cell_length_a     5.39311
_cell_length_b     5.39311
_cell_length_c     9.33658
_cell_angle_alpha  73.21290
_cell_angle_beta   73.21290
_cell_angle_gamma  60.00000
_cell_volume       221.71459
_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 0.37943 0.37943 0.86171 1.00000
  Pu2 Pu 0.87213 0.87213 0.38362 1.00000
  Pu3 Pu 0.12787 0.12787 0.61638 1.00000
  Pu4 Pu 0.62057 0.62057 0.13829 1.00000
  Bi1 Bi 0.74961 0.74961 0.75116 1.00000
  Bi2 Bi 0.25039 0.25039 0.24884 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
Get direct link