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Pu3Mg2Pd3

Alexandria ALEX

Alex-ID: agm003328906 · Space group: Immm (#71)

Basic Information

Formula
Pu3Mg2Pd3
Alex-ID
agm003328906
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.32
ų
Cell a
3.8497
Å
Cell b
4.5630
Å
Cell c
10.3083
Å
α angle
102.79
°
β angle
100.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Mg2Pd3
Pu
3.00 · 37.5%
Mg
2.00 · 25.0%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.2994
eV/atom
Corrected total energy
-64.1586
eV
Raw total energy
-64.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
27.2691
Total magnetisation
17.0856
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

MgPd Pu PuPd

Computed at

2022-01-22 21:38:47.226688

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: agm003328906).

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 agm003328906
data_agm003328906
_cell_length_a     3.84968
_cell_length_b     4.56304
_cell_length_c     10.30829
_cell_angle_alpha  102.78708
_cell_angle_beta   100.76186
_cell_angle_gamma  90.00000
_cell_volume       173.31965
_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 0.61498 0.61498 0.22997 1.00000
  Pu2 Pu 0.38502 0.38502 0.77003 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.74842 0.24842 0.49684 1.00000
  Mg2 Mg 0.25158 0.75158 0.50316 1.00000
  Pd1 Pd 0.15167 0.15167 0.30335 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.84833 0.84833 0.69665 1.00000
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