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Sm2PPd3

Alexandria ALEX

Alex-ID: agm003428166 · Space group: Fmmm (#69)

Basic Information

Formula
Sm2PPd3
Alex-ID
agm003428166
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
249.07
ų
Cell a
5.7473
Å
Cell b
5.7473
Å
Cell c
8.7495
Å
α angle
111.82
°
β angle
111.82
°
γ angle
82.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PPd3
Sm
4.00 · 33.3%
P
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.9478
eV/atom
Corrected total energy
-72.2440
eV
Raw total energy
-72.2440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
4.3580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Sm8PPd24 Sm10Pd21 SmP

Computed at

2022-02-13 23:13:47.238938

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: agm003428166).

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 agm003428166
data_agm003428166
_cell_length_a     5.74725
_cell_length_b     5.74725
_cell_length_c     8.74949
_cell_angle_alpha  111.81925
_cell_angle_beta   111.81925
_cell_angle_gamma  82.43370
_cell_volume       249.07213
_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
  Sm1 Sm 0.75000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75497 0.24503 0.00000 1.00000
  Sm3 Sm 0.25000 0.75000 0.50000 1.00000
  Sm4 Sm 0.24503 0.75497 0.00000 1.00000
  P1 P 0.66553 0.66553 0.33106 1.00000
  P2 P 0.33447 0.33447 0.66894 1.00000
  Pd1 Pd 0.82416 0.82416 0.17501 1.00000
  Pd2 Pd 0.64915 0.64915 0.82499 1.00000
  Pd3 Pd 0.17584 0.17584 0.82499 1.00000
  Pd4 Pd 0.35085 0.35085 0.17501 1.00000
  Pd5 Pd 0.17821 0.17821 0.35643 1.00000
  Pd6 Pd 0.82179 0.82179 0.64357 1.00000
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