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SmPd7Au5

Alexandria ALEX

Alex-ID: agm003679925 · Space group: Imm2 (#44)

Basic Information

Formula
SmPd7Au5
Alex-ID
agm003679925
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
235.44
ų
Cell a
5.4682
Å
Cell b
7.1086
Å
Cell c
7.1086
Å
α angle
81.52
°
β angle
67.38
°
γ angle
67.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPd7Au5
Sm
1.00 · 7.7%
Pd
7.00 · 53.8%
Au
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.2353
eV/atom
Corrected total energy
-60.5190
eV
Raw total energy
-60.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
7.9591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_45_spg44

Decomposition

SmPd4Au SmPd6Au5 PdAu

Computed at

2022-04-10 07:34:23.937874

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: agm003679925).

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 agm003679925
data_agm003679925
_cell_length_a     5.46815
_cell_length_b     7.10857
_cell_length_c     7.10857
_cell_angle_alpha  81.52282
_cell_angle_beta   67.38003
_cell_angle_gamma  67.38003
_cell_volume       235.43966
_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 0.99076 0.00924 0.00924 1.00000
  Pd1 Pd 0.64822 0.35178 0.35178 1.00000
  Pd2 Pd 0.34737 0.65263 0.65263 1.00000
  Pd3 Pd 0.00145 0.34718 0.64991 1.00000
  Pd4 Pd 0.00145 0.64991 0.34718 1.00000
  Pd5 Pd 0.29267 0.20733 0.20733 1.00000
  Pd6 Pd 0.50117 0.77827 0.21940 1.00000
  Pd7 Pd 0.50117 0.21940 0.77827 1.00000
  Au1 Au 0.50123 0.00155 0.49562 1.00000
  Au2 Au 0.00160 0.00155 0.49562 1.00000
  Au3 Au 0.50123 0.49562 0.00155 1.00000
  Au4 Au 0.00160 0.49562 0.00155 1.00000
  Au5 Au 0.71007 0.78993 0.78993 1.00000
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