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Pu3Ga8Pd3

Alexandria ALEX

Alex-ID: agm005682573 · Space group: Immm (#71)

Basic Information

Formula
Pu3Ga8Pd3
Alex-ID
agm005682573
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.57
ų
Cell a
4.3326
Å
Cell b
8.1783
Å
Cell c
8.1783
Å
α angle
72.93
°
β angle
74.64
°
γ angle
74.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ga8Pd3
Pu
3.00 · 21.4%
Ga
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.5033
eV/atom
Corrected total energy
-89.8550
eV
Raw total energy
-89.8550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
31.3682
Total magnetisation
16.0417
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Pu2Ga3Pd Pu4Ga16Pd3 GaPd

Computed at

2023-06-29 10:04:57.405988

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: agm005682573).

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 agm005682573
data_agm005682573
_cell_length_a     4.33256
_cell_length_b     8.17834
_cell_length_c     8.17834
_cell_angle_alpha  72.93394
_cell_angle_beta   74.64017
_cell_angle_gamma  74.64016
_cell_volume       261.56624
_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 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.80573 0.19427 0.19427 1.00000
  Pu3 Pu 0.19427 0.80573 0.80573 1.00000
  Ga1 Ga 0.62901 0.08874 0.65324 1.00000
  Ga2 Ga 0.37099 0.91126 0.34676 1.00000
  Ga3 Ga 0.62901 0.65324 0.08874 1.00000
  Ga4 Ga 0.37099 0.34676 0.91126 1.00000
  Ga5 Ga 0.83668 0.79546 0.53118 1.00000
  Ga6 Ga 0.16332 0.20454 0.46882 1.00000
  Ga7 Ga 0.83668 0.53118 0.79546 1.00000
  Ga8 Ga 0.16332 0.46882 0.20454 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.79444 0.20556 1.00000
  Pd3 Pd 1.00000 0.20556 0.79444 1.00000
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