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Pu2SbPd6

Alexandria ALEX

Alex-ID: agm005753607 · Space group: C2/m (#12)

Basic Information

Formula
Pu2SbPd6
Alex-ID
agm005753607
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.11
ų
Cell a
5.7750
Å
Cell b
5.7072
Å
Cell c
6.3259
Å
α angle
78.67
°
β angle
90.00
°
γ angle
120.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2SbPd6
Pu
2.00 · 22.2%
Sb
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.4955
eV/atom
Corrected total energy
-68.4028
eV
Raw total energy
-68.4028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
28.6218
Total magnetisation
10.5515
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Pu8SbPd24 Sb3Pd8 Pu3Sb4Pd7

Computed at

2023-07-09 04:24:33.756981

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: agm005753607).

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 agm005753607
data_agm005753607
_cell_length_a     5.77497
_cell_length_b     5.70718
_cell_length_c     6.32587
_cell_angle_alpha  78.66637
_cell_angle_beta   90.00000
_cell_angle_gamma  120.39372
_cell_volume       175.11008
_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 0.64581 0.29162 0.15953 1.00000
  Pu2 Pu 0.35419 0.70838 0.84047 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.86588 0.25739 0.66994 1.00000
  Pd2 Pd 0.86649 0.73299 0.69309 1.00000
  Pd3 Pd 0.39151 0.25739 0.66994 1.00000
  Pd4 Pd 0.13412 0.74261 0.33006 1.00000
  Pd5 Pd 0.13351 0.26701 0.30691 1.00000
  Pd6 Pd 0.60849 0.74261 0.33006 1.00000
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