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Sc2PdPt2

Alexandria ALEX

Alex-ID: agm002943530 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2PdPt2
Alex-ID
agm002943530
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.78
ų
Cell a
4.5355
Å
Cell b
4.5355
Å
Cell c
6.0192
Å
α angle
67.87
°
β angle
67.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2PdPt2
Sc
2.00 · 40.0%
Pd
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4730
eV/atom
Formation energy
-0.6331
eV/atom
Corrected total energy
-33.1974
eV
Raw total energy
-33.1974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
0.2728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

ScPd2 Sc2PdPt3 ScPt

Computed at

2017-08-17 01:32:11

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: agm002943530).

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 agm002943530
data_agm002943530
_cell_length_a     4.53554
_cell_length_b     4.53554
_cell_length_c     6.01918
_cell_angle_alpha  67.86703
_cell_angle_beta   67.86703
_cell_angle_gamma  90.00000
_cell_volume       104.78170
_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 0.75000 0.25000 0.50000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.37713 0.37713 0.24573 1.00000
  Pt2 Pt 0.62287 0.62287 0.75427 1.00000
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