Navigation

HEAS Data Platform · Materials Science Database

Sr3Pt5

Alexandria ALEX

Alex-ID: agm005493253 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Pt5
Alex-ID
agm005493253
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.58
ų
Cell a
6.1008
Å
Cell b
6.1008
Å
Cell c
4.5594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pt5
Sr
3.00 · 37.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.4210
eV/atom
Formation energy
-0.4132
eV/atom
Corrected total energy
-38.8140
eV
Raw total energy
-38.8140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
3.4520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

SrPt2 Sr2Pt3

Computed at

2023-03-19 04:24:22.641466

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: agm005493253).

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 agm005493253
data_agm005493253
_cell_length_a     6.10084
_cell_length_b     6.10084
_cell_length_c     4.55938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.18011
_cell_volume       169.57806
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.77343 0.22657 0.50000 1.00000
  Sr3 Sr 0.22657 0.77343 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.25258 0.25258 0.50000 1.00000
  Pt5 Pt 0.74742 0.74742 0.50000 1.00000
Get direct link