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SmPu3Pd4

Alexandria ALEX

Alex-ID: agm005999599 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
SmPu3Pd4
Alex-ID
agm005999599
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
177.05
ų
Cell a
3.5042
Å
Cell b
5.0130
Å
Cell c
10.0788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu3Pd4
Pd
4.00 · 50.0%
Sm
1.00 · 12.5%
Pu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.4905
eV/atom
Corrected total energy
-72.4143
eV
Raw total energy
-72.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
30.7959
Total magnetisation
17.0584
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

PuPd Sm3Pd5 Pu

Computed at

2023-10-03 01:49:35.370038

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: agm005999599).

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 agm005999599
data_agm005999599
_cell_length_a     3.50424
_cell_length_b     5.01300
_cell_length_c     10.07877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.05105
_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
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.75320 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.24680 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.25487 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.74513 1.00000
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