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Sc4Pd2Pt5

Alexandria ALEX

Alex-ID: agm005673953 · Space group: Fmmm (#69)

Basic Information

Formula
Sc4Pd2Pt5
Alex-ID
agm005673953
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
237.46
ų
Cell a
5.6087
Å
Cell b
5.7130
Å
Cell c
8.9565
Å
α angle
81.16
°
β angle
71.75
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Pd2Pt5
Sc
4.00 · 36.4%
Pd
2.00 · 18.2%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.5170
eV/atom
Formation energy
-0.5839
eV/atom
Corrected total energy
-72.5752
eV
Raw total energy
-72.5751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
6.4578
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_482_spg69

Decomposition

ScPd2 Sc2PdPt3 ScPt

Computed at

2023-06-22 12:53:38.488867

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: agm005673953).

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 agm005673953
data_agm005673953
_cell_length_a     5.60875
_cell_length_b     5.71303
_cell_length_c     8.95651
_cell_angle_alpha  81.15875
_cell_angle_beta   71.75323
_cell_angle_gamma  60.60202
_cell_volume       237.46449
_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
  Sc1 Sc 0.78556 0.68145 0.74743 1.00000
  Sc2 Sc 0.21444 0.31855 0.25257 1.00000
  Sc3 Sc 0.53299 0.68145 0.25257 1.00000
  Sc4 Sc 0.46701 0.31855 0.74743 1.00000
  Pd1 Pd 0.75403 0.00000 0.49194 1.00000
  Pd2 Pd 0.24597 1.00000 0.50806 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.25000 0.50000 0.50000 1.00000
  Pt5 Pt 0.75000 0.50000 0.50000 1.00000
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