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SiPt5

Alexandria ALEX

Alex-ID: agm003198540 · Space group: C2/m (#12)

Basic Information

Formula
SiPt5
Alex-ID
agm003198540
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.47
ų
Cell a
5.1181
Å
Cell b
5.1181
Å
Cell c
7.0511
Å
α angle
68.61
°
β angle
68.61
°
γ angle
32.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPt5
Pt
5.00 · 83.3%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.2413
eV/atom
Corrected total energy
-37.3107
eV
Raw total energy
-37.3107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
4.9331
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

SiPt2 Pt

Computed at

2021-12-03 05:21:56.391879

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: agm003198540).

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 agm003198540
data_agm003198540
_cell_length_a     5.11812
_cell_length_b     5.11812
_cell_length_c     7.05112
_cell_angle_alpha  68.60755
_cell_angle_beta   68.60755
_cell_angle_gamma  32.36481
_cell_volume       91.46529
_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
  Pt1 Pt 0.94208 0.94208 0.03434 1.00000
  Pt2 Pt 0.30561 0.30561 0.38880 1.00000
  Pt3 Pt 0.66914 0.66914 0.74322 1.00000
  Pt4 Pt 0.63145 0.63145 0.19609 1.00000
  Pt5 Pt 0.97962 0.97962 0.58183 1.00000
  Si1 Si 0.30543 0.30543 0.88905 1.00000
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