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Sr3Si2Pt

Alexandria ALEX

Alex-ID: agm005673144 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr3Si2Pt
Alex-ID
agm005673144
Elements
3
Sites
24
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
688.72
ų
Cell a
6.2573
Å
Cell b
11.0001
Å
Cell c
10.5107
Å
α angle
90.00
°
β angle
107.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Si2Pt
Sr
12.00 · 50.0%
Si
8.00 · 33.3%
Pt
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.5873
eV/atom
Corrected total energy
-102.1049
eV
Raw total energy
-102.1049
eV

Electronic Structure

Indirect band gap
0.0414
eV
Direct band gap
0.0956
eV
DOS at Fermi level
8.6477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2100_spg14

Decomposition

Sr2Si SrSiPt

Computed at

2023-08-25 00:16:53.007168

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: agm005673144).

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 agm005673144
data_agm005673144
_cell_length_a     6.25726
_cell_length_b     11.00014
_cell_length_c     10.51075
_cell_angle_alpha  90.00001
_cell_angle_beta   107.82892
_cell_angle_gamma  90.00000
_cell_volume       688.71790
_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 0.24547 0.88664 0.97422 1.00000
  Sr2 Sr 0.25453 0.38664 0.52578 1.00000
  Sr3 Sr 0.75453 0.11336 0.02578 1.00000
  Sr4 Sr 0.74547 0.61336 0.47422 1.00000
  Sr5 Sr 0.31169 0.52789 0.11260 1.00000
  Sr6 Sr 0.18831 0.02789 0.38740 1.00000
  Sr7 Sr 0.68831 0.47211 0.88740 1.00000
  Sr8 Sr 0.81169 0.97211 0.61260 1.00000
  Sr9 Sr 0.82178 0.76742 0.15807 1.00000
  Sr10 Sr 0.67822 0.26742 0.34193 1.00000
  Sr11 Sr 0.17822 0.23258 0.84193 1.00000
  Sr12 Sr 0.32178 0.73258 0.65807 1.00000
  Si1 Si 0.59876 0.98532 0.27254 1.00000
  Si2 Si 0.90124 0.48532 0.22746 1.00000
  Si3 Si 0.40124 0.01468 0.72746 1.00000
  Si4 Si 0.09876 0.51468 0.77254 1.00000
  Si5 Si 0.20141 0.63671 0.36326 1.00000
  Si6 Si 0.29859 0.13671 0.13674 1.00000
  Si7 Si 0.79859 0.36329 0.63674 1.00000
  Si8 Si 0.70141 0.86329 0.86326 1.00000
  Pt1 Pt 0.39437 0.79504 0.28037 1.00000
  Pt2 Pt 0.10563 0.29504 0.21963 1.00000
  Pt3 Pt 0.60563 0.20496 0.71963 1.00000
  Pt4 Pt 0.89437 0.70496 0.78037 1.00000
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