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Sr2Pt

Alexandria ALEX

Alex-ID: agm003198541 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2Pt
Alex-ID
agm003198541
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
205.57
ų
Cell a
7.2019
Å
Cell b
7.2019
Å
Cell c
15.6027
Å
α angle
148.03
°
β angle
148.03
°
γ angle
33.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pt
Pt
2.00 · 33.3%
Sr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.6170
eV/atom
Corrected total energy
-22.6361
eV
Raw total energy
-22.6361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0966
eV
DOS at Fermi level
2.5255
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_7_spg36

Decomposition

Sr3Pt2 Sr7Pt3

Computed at

2021-12-03 05:29:06.193713

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: agm003198541).

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 agm003198541
data_agm003198541
_cell_length_a     7.20193
_cell_length_b     7.20193
_cell_length_c     15.60269
_cell_angle_alpha  148.02859
_cell_angle_beta   148.02859
_cell_angle_gamma  33.03965
_cell_volume       205.57071
_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
  Pt1 Pt 0.46049 0.46049 0.48347 1.00000
  Pt2 Pt 0.72861 0.72861 0.98340 1.00000
  Sr1 Sr 0.18018 0.18018 0.08959 1.00000
  Sr2 Sr 0.12958 0.12958 0.76017 1.00000
  Sr3 Sr 0.22147 0.22147 0.58988 1.00000
  Sr4 Sr 0.61301 0.61301 0.26016 1.00000
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