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Sc(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm015877494 · Space group: C2/m (#12)

Basic Information

Formula
Sc(Pd3Pt)2
Alex-ID
agm015877494
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.62
ų
Cell a
6.2236
Å
Cell b
6.2236
Å
Cell c
6.3275
Å
α angle
73.17
°
β angle
106.83
°
γ angle
142.63
°

Composition

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

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.4179
eV/atom
Corrected total energy
-53.4253
eV
Raw total energy
-53.4253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_563_spg12

Decomposition

ScPd8 ScPt3 Pd

Computed at

2024-11-29 13:13:48.651983

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: agm015877494).

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 agm015877494
data_agm015877494
_cell_length_a     6.22361
_cell_length_b     6.22361
_cell_length_c     6.32754
_cell_angle_alpha  73.16663
_cell_angle_beta   106.83337
_cell_angle_gamma  142.63396
_cell_volume       141.62376
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.61148 0.38852 0.16942 1.00000
  Pd2 Pd 0.38852 0.61148 0.83058 1.00000
  Pd3 Pd 0.27714 0.72286 0.16648 1.00000
  Pd4 Pd 0.83536 0.16464 0.49814 1.00000
  Pd5 Pd 0.72286 0.27714 0.83352 1.00000
  Pd6 Pd 0.16464 0.83536 0.50186 1.00000
  Pt1 Pt 0.05465 0.94535 0.83390 1.00000
  Pt2 Pt 0.94535 0.05465 0.16610 1.00000
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