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SiAs5Pt3

Alexandria ALEX

Alex-ID: agm048430533 · Space group: P2/m (#10)

Basic Information

Formula
SiAs5Pt3
Alex-ID
agm048430533
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
339.36
ų
Cell a
6.0926
Å
Cell b
3.7690
Å
Cell c
14.7787
Å
α angle
90.00
°
β angle
90.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAs5Pt3
Si
2.00 · 11.1%
As
10.00 · 55.6%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.4787
eV/atom
Corrected total energy
-102.4859
eV
Raw total energy
-102.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
3.5712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_432_spg10

Decomposition

Si3As3Pt2 As2Pt SiPt

Computed at

2025-01-21 23:01:45

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: agm048430533).

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 agm048430533
data_agm048430533
_cell_length_a     6.09262
_cell_length_b     3.76900
_cell_length_c     14.77866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.13632
_cell_angle_gamma  90.00000
_cell_volume       339.36227
_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 0.86938 0.00000 0.23194 1.00000
  Si2 Si 0.13062 0.00000 0.76806 1.00000
  As1 As 0.63050 0.50000 0.73528 1.00000
  As2 As 0.61870 0.50000 0.39662 1.00000
  As3 As 0.62663 0.50000 0.06644 1.00000
  As4 As 0.87816 0.00000 0.56602 1.00000
  As5 As 0.88513 0.00000 0.89599 1.00000
  As6 As 0.11487 0.00000 0.10401 1.00000
  As7 As 0.12184 0.00000 0.43398 1.00000
  As8 As 0.38130 0.50000 0.60338 1.00000
  As9 As 0.37337 0.50000 0.93356 1.00000
  As10 As 0.36950 0.50000 0.26472 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.49598 0.00000 0.83324 1.00000
  Pt3 Pt 0.50402 0.00000 0.16676 1.00000
  Pt4 Pt 0.00887 0.50000 0.67148 1.00000
  Pt5 Pt 0.00000 0.50000 0.00000 1.00000
  Pt6 Pt 0.99113 0.50000 0.32852 1.00000
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