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Si2PdPt

Alexandria ALEX

Alex-ID: agm002893136 · Space group: I-42d (#122)

Basic Information

Formula
Si2PdPt
Alex-ID
agm002893136
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
128.07
ų
Cell a
4.0174
Å
Cell b
4.0174
Å
Cell c
8.4286
Å
α angle
76.21
°
β angle
76.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2PdPt
Si
4.00 · 50.0%
Pd
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2393
eV/atom
Formation energy
-0.3612
eV/atom
Corrected total energy
-47.1433
eV
Raw total energy
-47.1433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1138
eV
DOS at Fermi level
3.2879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

SiPd SiPt

Computed at

2016-03-19 08:33:19

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: agm002893136).

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 agm002893136
data_agm002893136
_cell_length_a     4.01737
_cell_length_b     4.01737
_cell_length_c     8.42856
_cell_angle_alpha  76.21267
_cell_angle_beta   76.21267
_cell_angle_gamma  90.00000
_cell_volume       128.07162
_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
  Si1 Si 0.62621 0.12500 0.25000 1.00000
  Si2 Si 0.12379 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.37379 0.75000 1.00000
  Si4 Si 0.87500 0.87621 0.75000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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