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Si2Pt3

Alexandria ALEX

Alex-ID: agm005505630 · Space group: Fdd2 (#43)

Basic Information

Formula
Si2Pt3
Alex-ID
agm005505630
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
155.42
ų
Cell a
8.2812
Å
Cell b
6.4767
Å
Cell c
6.0792
Å
α angle
82.46
°
β angle
50.84
°
γ angle
46.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Pt3
Si
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.5340
eV/atom
Corrected total energy
-63.5599
eV
Raw total energy
-63.5599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
3.2514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_926_spg43

Decomposition

SiPt SiPt2

Computed at

2023-03-20 12:57:04.323747

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: agm005505630).

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 agm005505630
data_agm005505630
_cell_length_a     8.28119
_cell_length_b     6.47675
_cell_length_c     6.07918
_cell_angle_alpha  82.46463
_cell_angle_beta   50.83676
_cell_angle_gamma  46.69861
_cell_volume       155.41664
_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 0.56303 0.28859 0.01181 1.00000
  Si2 Si 0.13657 0.01181 0.28859 1.00000
  Si3 Si 0.23819 0.11343 0.68697 1.00000
  Si4 Si 0.96141 0.68697 0.11343 1.00000
  Pt1 Pt 0.66667 0.70585 0.09606 1.00000
  Pt2 Pt 0.53141 0.09606 0.70585 1.00000
  Pt3 Pt 0.15394 0.71859 0.58333 1.00000
  Pt4 Pt 0.54415 0.58333 0.71859 1.00000
  Pt5 Pt 0.10232 0.39768 0.39768 1.00000
  Pt6 Pt 0.85232 0.14768 0.14768 1.00000
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