Navigation

HEAS Data Platform · Materials Science Database

SiPt3

Alexandria ALEX

Alex-ID: agm005497788 · Space group: I4/mmm (#139)

Basic Information

Formula
SiPt3
Alex-ID
agm005497788
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.90
ų
Cell a
8.5549
Å
Cell b
8.5549
Å
Cell c
8.5549
Å
α angle
153.91
°
β angle
153.91
°
γ angle
37.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPt3
Si
2.00 · 25.0%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2948
eV/atom
Formation energy
-0.2325
eV/atom
Corrected total energy
-49.2338
eV
Raw total energy
-49.2338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
9.1329
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

SiPt2 Pt

Computed at

2023-03-19 04:26:00.239770

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: agm005497788).

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 agm005497788
data_agm005497788
_cell_length_a     8.55487
_cell_length_b     8.55487
_cell_length_c     8.55487
_cell_angle_alpha  153.91254
_cell_angle_beta   153.91254
_cell_angle_gamma  37.22673
_cell_volume       120.89583
_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 0.64120 0.64120 0.00000 1.00000
  Si2 Si 0.35880 0.35880 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.75000 0.25000 0.50000 1.00000
  Pt4 Pt 0.25000 0.75000 0.50000 1.00000
  Pt5 Pt 0.88056 0.88056 0.00000 1.00000
  Pt6 Pt 0.11944 0.11944 0.00000 1.00000
Get direct link