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SiPt2

Alexandria ALEX

Alex-ID: agm005460094 · Space group: Cm (#8)

Basic Information

Formula
SiPt2
Alex-ID
agm005460094
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
93.48
ų
Cell a
5.2613
Å
Cell b
5.2613
Å
Cell c
5.5408
Å
α angle
71.23
°
β angle
71.23
°
γ angle
40.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPt2
Si
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
-0.4918
eV/atom
Corrected total energy
-38.1488
eV
Raw total energy
-38.1488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2445
eV
DOS at Fermi level
2.0478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_90_spg12

Decomposition

SiPt2

Computed at

2023-03-21 23:26:24.903778

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: agm005460094).

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 agm005460094
data_agm005460094
_cell_length_a     5.26129
_cell_length_b     5.26129
_cell_length_c     5.54084
_cell_angle_alpha  71.23092
_cell_angle_beta   71.23092
_cell_angle_gamma  40.45144
_cell_volume       93.47837
_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 0.03945 0.03945 0.50979 1.00000
  Si2 Si 0.73586 0.73586 0.02113 1.00000
  Pt1 Pt 0.05055 0.05055 0.07520 1.00000
  Pt2 Pt 0.65719 0.65719 0.64862 1.00000
  Pt3 Pt 0.31380 0.31380 0.22970 1.00000
  Pt4 Pt 0.36982 0.36982 0.68222 1.00000
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