SiP5Pt3
Alexandria ALEXAlex-ID: agm006223263 · Space group: P6_3/m (#176)
Basic Information
Formula
SiP5Pt3
Alex-ID
agm006223263
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
885.57
ų
Cell a
17.3627
Å
Cell b
17.3627
Å
Cell c
3.3920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SiP5Pt3
P
30.00 · 55.6%
Pt
18.00 · 33.3%
Si
6.00 · 11.1%
Energy & Stability
Energy above hull
0.5942
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-307.2866
eV
Raw total energy
-307.2866
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8459
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5_38_spg176
Decomposition
Si3P2Pt P2Pt SiPt
Computed at
2024-10-21 00:08:31
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: agm006223263).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006223263
data_agm006223263
_cell_length_a 17.36267
_cell_length_b 17.36267
_cell_length_c 3.39201
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 885.56603
_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
P1 P 0.24007 0.28159 0.75000 1.00000
P2 P 0.71841 0.95848 0.75000 1.00000
P3 P 0.04152 0.75993 0.75000 1.00000
P4 P 0.75993 0.71841 0.25000 1.00000
P5 P 0.28159 0.04152 0.25000 1.00000
P6 P 0.95848 0.24007 0.25000 1.00000
P7 P 0.50718 0.07821 0.25000 1.00000
P8 P 0.92179 0.42897 0.25000 1.00000
P9 P 0.57103 0.49282 0.25000 1.00000
P10 P 0.49282 0.92179 0.75000 1.00000
P11 P 0.07821 0.57103 0.75000 1.00000
P12 P 0.42897 0.50718 0.75000 1.00000
P13 P 0.39766 0.26980 0.25000 1.00000
P14 P 0.73020 0.12786 0.25000 1.00000
P15 P 0.87214 0.60234 0.25000 1.00000
P16 P 0.60234 0.73020 0.75000 1.00000
P17 P 0.26980 0.87214 0.75000 1.00000
P18 P 0.12786 0.39766 0.75000 1.00000
P19 P 0.68129 0.24305 0.75000 1.00000
P20 P 0.75695 0.43824 0.75000 1.00000
P21 P 0.56176 0.31871 0.75000 1.00000
P22 P 0.31871 0.75695 0.25000 1.00000
P23 P 0.24305 0.56176 0.25000 1.00000
P24 P 0.43824 0.68129 0.25000 1.00000
P25 P 0.14176 0.05375 0.75000 1.00000
P26 P 0.94625 0.08801 0.75000 1.00000
P27 P 0.91199 0.85824 0.75000 1.00000
P28 P 0.85824 0.94625 0.25000 1.00000
P29 P 0.05375 0.91199 0.25000 1.00000
P30 P 0.08801 0.14176 0.25000 1.00000
Pt1 Pt 0.61950 0.08228 0.75000 1.00000
Pt2 Pt 0.91772 0.53722 0.75000 1.00000
Pt3 Pt 0.46278 0.38050 0.75000 1.00000
Pt4 Pt 0.38050 0.91772 0.25000 1.00000
Pt5 Pt 0.08228 0.46278 0.25000 1.00000
Pt6 Pt 0.53722 0.61950 0.25000 1.00000
Pt7 Pt 0.24154 0.15987 0.25000 1.00000
Pt8 Pt 0.84013 0.08167 0.25000 1.00000
Pt9 Pt 0.91833 0.75846 0.25000 1.00000
Pt10 Pt 0.75846 0.84013 0.75000 1.00000
Pt11 Pt 0.15987 0.91833 0.75000 1.00000
Pt12 Pt 0.08167 0.24154 0.75000 1.00000
Pt13 Pt 0.49515 0.21026 0.25000 1.00000
Pt14 Pt 0.78974 0.28489 0.25000 1.00000
Pt15 Pt 0.71511 0.50485 0.25000 1.00000
Pt16 Pt 0.50485 0.78974 0.75000 1.00000
Pt17 Pt 0.21026 0.71511 0.75000 1.00000
Pt18 Pt 0.28489 0.49515 0.75000 1.00000
Si1 Si 0.39973 0.08177 0.75000 1.00000
Si2 Si 0.91823 0.31796 0.75000 1.00000
Si3 Si 0.68204 0.60027 0.75000 1.00000
Si4 Si 0.60027 0.91823 0.25000 1.00000
Si5 Si 0.08177 0.68204 0.25000 1.00000
Si6 Si 0.31796 0.39973 0.25000 1.00000
