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Sr3Sn3Pt8

Alexandria ALEX

Alex-ID: agm008570302 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Sn3Pt8
Alex-ID
agm008570302
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.92
ų
Cell a
8.6879
Å
Cell b
8.6879
Å
Cell c
9.6182
Å
α angle
61.21
°
β angle
61.21
°
γ angle
29.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sn3Pt8
Sr
3.00 · 21.4%
Sn
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.7136
eV/atom
Corrected total energy
-75.7712
eV
Raw total energy
-75.7712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
5.9973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_113_spg12

Decomposition

Sr(SnPt)2 SrPt2 SnPt

Computed at

2024-03-08 04:04:51.599183

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: agm008570302).

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 agm008570302
data_agm008570302
_cell_length_a     8.68792
_cell_length_b     8.68792
_cell_length_c     9.61818
_cell_angle_alpha  61.21189
_cell_angle_beta   61.21189
_cell_angle_gamma  29.38331
_cell_volume       308.92073
_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 0.29748 0.29748 0.13931 1.00000
  Sr2 Sr 0.70252 0.70252 0.86069 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.67956 0.67956 0.48773 1.00000
  Sn3 Sn 0.32044 0.32044 0.51227 1.00000
  Pt1 Pt 0.10158 0.10158 0.14087 1.00000
  Pt2 Pt 0.89842 0.89842 0.85913 1.00000
  Pt3 Pt 0.87019 0.87019 0.32814 1.00000
  Pt4 Pt 0.12981 0.12981 0.67186 1.00000
  Pt5 Pt 0.50947 0.50947 0.80423 1.00000
  Pt6 Pt 0.49053 0.49053 0.19577 1.00000
  Pt7 Pt 0.36103 0.36103 0.74355 1.00000
  Pt8 Pt 0.63897 0.63897 0.25645 1.00000
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