Navigation

HEAS Data Platform · Materials Science Database

Sr(PtAu5)2

Alexandria ALEX

Alex-ID: agm003385906 · Space group: Fmmm (#69)

Basic Information

Formula
Sr(PtAu5)2
Alex-ID
agm003385906
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
254.30
ų
Cell a
5.7144
Å
Cell b
7.3082
Å
Cell c
7.2065
Å
α angle
81.08
°
β angle
66.64
°
γ angle
66.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(PtAu5)2
Sr
1.00 · 7.7%
Pt
2.00 · 15.4%
Au
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.1983
eV/atom
Corrected total energy
-49.2177
eV
Raw total energy
-49.2177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
3.6100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Sr2(PtAu)5 SrAu5 Au

Computed at

2022-02-12 12:00:46.676154

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: agm003385906).

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 agm003385906
data_agm003385906
_cell_length_a     5.71440
_cell_length_b     7.30820
_cell_length_c     7.20652
_cell_angle_alpha  81.08292
_cell_angle_beta   66.64203
_cell_angle_gamma  66.98588
_cell_volume       254.30312
_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 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.34433 0.65096 0.66039 1.00000
  Au2 Au 0.65567 0.34904 0.33961 1.00000
  Au3 Au 0.99528 0.34904 0.66039 1.00000
  Au4 Au 0.00472 0.65096 0.33961 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
  Au7 Au 0.28123 0.22046 0.21708 1.00000
  Au8 Au 0.71877 0.77954 0.78292 1.00000
  Au9 Au 0.50169 0.77954 0.21708 1.00000
  Au10 Au 0.49831 0.22046 0.78292 1.00000
Get direct link