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Pu3Bi4Au3

Alexandria ALEX

Alex-ID: agm005681990 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Pu3Bi4Au3
Alex-ID
agm005681990
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
541.52
ų
Cell a
8.8931
Å
Cell b
8.8938
Å
Cell c
8.8939
Å
α angle
109.52
°
β angle
109.44
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Bi4Au3
Pu
6.00 · 30.0%
Bi
8.00 · 40.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.3580
eV/atom
Corrected total energy
-143.8640
eV
Raw total energy
-143.8640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
87.5721
Total magnetisation
20.9883
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

PuBi2Au PuBi2 PuAu2

Computed at

2023-06-29 16:47:13.895894

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: agm005681990).

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 agm005681990
data_agm005681990
_cell_length_a     8.89315
_cell_length_b     8.89382
_cell_length_c     8.89387
_cell_angle_alpha  109.51572
_cell_angle_beta   109.43848
_cell_angle_gamma  109.45911
_cell_volume       541.51970
_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 0.62536 0.74978 0.87483 1.00000
  Pu2 Pu 0.87462 0.24946 0.62440 1.00000
  Pu3 Pu 0.12508 0.37565 0.25035 1.00000
  Pu4 Pu 0.37495 0.12527 0.75057 1.00000
  Pu5 Pu 0.25000 0.87484 0.12483 1.00000
  Pu6 Pu 0.74996 0.62486 0.37484 1.00000
  Bi1 Bi 0.99992 0.00068 0.31729 1.00000
  Bi2 Bi 0.50008 0.31738 0.50077 1.00000
  Bi3 Bi 0.68472 0.18417 0.18433 1.00000
  Bi4 Bi 0.00001 0.00058 0.81574 1.00000
  Bi5 Bi 0.81529 0.49961 0.99945 1.00000
  Bi6 Bi 0.50003 0.81571 0.50058 1.00000
  Bi7 Bi 0.31669 0.49919 0.99946 1.00000
  Bi8 Bi 0.18330 0.68277 0.68248 1.00000
  Au1 Au 0.12584 0.75139 0.37496 1.00000
  Au2 Au 0.37415 0.24910 0.12555 1.00000
  Au3 Au 0.62379 0.87438 0.24876 1.00000
  Au4 Au 0.87621 0.62498 0.75059 1.00000
  Au5 Au 0.24999 0.37510 0.62511 1.00000
  Au6 Au 0.75002 0.12511 0.87510 1.00000
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