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SrPt5Au7

Alexandria ALEX

Alex-ID: agm006064992 · Space group: Imm2 (#44)

Basic Information

Formula
SrPt5Au7
Alex-ID
agm006064992
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
245.37
ų
Cell a
5.5716
Å
Cell b
7.1972
Å
Cell c
7.1972
Å
α angle
81.24
°
β angle
67.23
°
γ angle
67.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPt5Au7
Sr
1.00 · 7.7%
Pt
5.00 · 38.5%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.1975
eV/atom
Corrected total energy
-57.6390
eV
Raw total energy
-57.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

SrPt5 Au

Computed at

2023-08-08 00:53:58.917735

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: agm006064992).

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 agm006064992
data_agm006064992
_cell_length_a     5.57162
_cell_length_b     7.19720
_cell_length_c     7.19720
_cell_angle_alpha  81.24397
_cell_angle_beta   67.22775
_cell_angle_gamma  67.22775
_cell_volume       245.36720
_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 0.00403 0.99597 0.99597 1.00000
  Pt1 Pt 0.49717 0.99960 0.50531 1.00000
  Pt2 Pt 0.99793 0.99960 0.50531 1.00000
  Pt3 Pt 0.49717 0.50531 0.99960 1.00000
  Pt4 Pt 0.99793 0.50531 0.99960 1.00000
  Pt5 Pt 0.73470 0.76530 0.76530 1.00000
  Au1 Au 0.66402 0.33598 0.33598 1.00000
  Au2 Au 0.33987 0.66013 0.66013 1.00000
  Au3 Au 0.99845 0.34417 0.65893 1.00000
  Au4 Au 0.99845 0.65893 0.34417 1.00000
  Au5 Au 0.27275 0.22725 0.22725 1.00000
  Au6 Au 0.49877 0.78822 0.21424 1.00000
  Au7 Au 0.49877 0.21424 0.78822 1.00000
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