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Sb(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005650097 · Space group: Immm (#71)

Basic Information

Formula
Sb(Pd3Pt)2
Alex-ID
agm005650097
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.32
ų
Cell a
4.6923
Å
Cell b
6.0976
Å
Cell c
6.0976
Å
α angle
78.10
°
β angle
67.39
°
γ angle
67.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(Pd3Pt)2
Sb
1.00 · 11.1%
Pd
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.1223
eV/atom
Corrected total energy
-48.5564
eV
Raw total energy
-48.5564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_678_spg71

Decomposition

SbPd5 PdPt4 Pd2Pt3

Computed at

2023-07-09 04:10:00.513865

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: agm005650097).

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 agm005650097
data_agm005650097
_cell_length_a     4.69232
_cell_length_b     6.09762
_cell_length_c     6.09762
_cell_angle_alpha  78.09900
_cell_angle_beta   67.38622
_cell_angle_gamma  67.38624
_cell_volume       148.32033
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.16946 0.51133 0.15066 1.00000
  Pd2 Pd 0.83054 0.84934 0.48867 1.00000
  Pd3 Pd 0.83054 0.48867 0.84934 1.00000
  Pd4 Pd 0.50000 0.81579 0.18421 1.00000
  Pd5 Pd 0.16946 0.15066 0.51133 1.00000
  Pd6 Pd 0.50000 0.18421 0.81579 1.00000
  Pt1 Pt 0.66892 0.33175 0.33175 1.00000
  Pt2 Pt 0.33108 0.66825 0.66825 1.00000
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