YSi3Pt5
Alexandria ALEXAlex-ID: agm012808797 · Space group: P6_3/m (#176)
Basic Information
Formula
YSi3Pt5
Alex-ID
agm012808797
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
881.64
ų
Cell a
16.0266
Å
Cell b
16.0266
Å
Cell c
3.9635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YSi3Pt5
Y
6.00 · 11.1%
Si
18.00 · 33.3%
Pt
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0196
eV/atom
Formation energy
-0.9019
eV/atom
Corrected total energy
-367.7363
eV
Raw total energy
-367.7363
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1840
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5_38_spg176
Decomposition
Y6Si19Pt30 Y2Si4Pt7 SiPt2
Computed at
2025-04-01 20:13:42
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: agm012808797).
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 agm012808797
data_agm012808797
_cell_length_a 16.02660
_cell_length_b 16.02660
_cell_length_c 3.96351
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 881.64389
_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
Y1 Y 0.60974 0.90360 0.75000 1.00000
Y2 Y 0.70615 0.60974 0.25000 1.00000
Y3 Y 0.90360 0.29385 0.25000 1.00000
Y4 Y 0.09640 0.70615 0.75000 1.00000
Y5 Y 0.29385 0.39026 0.75000 1.00000
Y6 Y 0.39026 0.09640 0.25000 1.00000
Si1 Si 0.44967 0.76801 0.25000 1.00000
Si2 Si 0.68166 0.44967 0.75000 1.00000
Si3 Si 0.76801 0.31834 0.75000 1.00000
Si4 Si 0.23199 0.68166 0.25000 1.00000
Si5 Si 0.31834 0.55033 0.25000 1.00000
Si6 Si 0.55033 0.23199 0.75000 1.00000
Si7 Si 0.88346 0.13293 0.75000 1.00000
Si8 Si 0.11654 0.86707 0.25000 1.00000
Si9 Si 0.13293 0.24947 0.25000 1.00000
Si10 Si 0.24947 0.11654 0.75000 1.00000
Si11 Si 0.37322 0.93993 0.75000 1.00000
Si12 Si 0.43329 0.37322 0.25000 1.00000
Si13 Si 0.93993 0.56671 0.25000 1.00000
Si14 Si 0.06007 0.43329 0.75000 1.00000
Si15 Si 0.56671 0.62678 0.75000 1.00000
Si16 Si 0.62678 0.06007 0.25000 1.00000
Si17 Si 0.75053 0.88346 0.25000 1.00000
Si18 Si 0.86707 0.75053 0.75000 1.00000
Pt1 Pt 0.46652 0.92344 0.25000 1.00000
Pt2 Pt 0.15781 0.41140 0.25000 1.00000
Pt3 Pt 0.25360 0.84219 0.25000 1.00000
Pt4 Pt 0.74640 0.15781 0.75000 1.00000
Pt5 Pt 0.84219 0.58860 0.75000 1.00000
Pt6 Pt 0.41140 0.25360 0.75000 1.00000
Pt7 Pt 0.66434 0.22919 0.25000 1.00000
Pt8 Pt 0.43515 0.66434 0.75000 1.00000
Pt9 Pt 0.22919 0.56485 0.75000 1.00000
Pt10 Pt 0.77081 0.43515 0.25000 1.00000
Pt11 Pt 0.56485 0.33566 0.25000 1.00000
Pt12 Pt 0.33566 0.77081 0.75000 1.00000
Pt13 Pt 0.14790 0.03107 0.25000 1.00000
Pt14 Pt 0.11684 0.14790 0.75000 1.00000
Pt15 Pt 0.03107 0.88316 0.75000 1.00000
Pt16 Pt 0.96893 0.11684 0.25000 1.00000
Pt17 Pt 0.88316 0.85210 0.25000 1.00000
Pt18 Pt 0.85210 0.96893 0.75000 1.00000
Pt19 Pt 0.92344 0.45692 0.75000 1.00000
Pt20 Pt 0.07656 0.54308 0.25000 1.00000
Pt21 Pt 0.45692 0.53348 0.25000 1.00000
Pt22 Pt 0.53348 0.07656 0.75000 1.00000
Pt23 Pt 0.72415 0.76375 0.75000 1.00000
Pt24 Pt 0.96041 0.72415 0.25000 1.00000
Pt25 Pt 0.76375 0.03959 0.25000 1.00000
Pt26 Pt 0.23625 0.96041 0.75000 1.00000
Pt27 Pt 0.03959 0.27585 0.75000 1.00000
Pt28 Pt 0.27585 0.23625 0.25000 1.00000
Pt29 Pt 0.58860 0.74640 0.25000 1.00000
Pt30 Pt 0.54308 0.46652 0.75000 1.00000
