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HEAS Data Platform · Materials Science Database

SrYSi2Pt5

Alexandria ALEX

Alex-ID: agm005168909 · Space group: P4/mmm (#123)

Basic Information

Formula
SrYSi2Pt5
Alex-ID
agm005168909
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
192.03
ų
Cell a
4.1336
Å
Cell b
4.1336
Å
Cell c
11.2382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrYSi2Pt5
Sr
1.00 · 11.1%
Y
1.00 · 11.1%
Si
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.8701
eV/atom
Corrected total energy
-57.2699
eV
Raw total energy
-57.2699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

YSiPt3 SrSiPt2

Computed at

2023-01-19 13:52:48.907593

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: agm005168909).

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 agm005168909
data_agm005168909
_cell_length_a     4.13364
_cell_length_b     4.13364
_cell_length_c     11.23821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.02688
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.29140 1.00000
  Si2 Si 0.50000 0.50000 0.70860 1.00000
  Pt1 Pt 0.00000 0.50000 0.18707 1.00000
  Pt2 Pt 0.50000 0.00000 0.18707 1.00000
  Pt3 Pt 0.00000 0.50000 0.81293 1.00000
  Pt4 Pt 0.50000 0.00000 0.81293 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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