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Sr2Al5Pt4

Alexandria ALEX

Alex-ID: agm005665932 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Al5Pt4
Alex-ID
agm005665932
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
229.98
ų
Cell a
5.8712
Å
Cell b
6.3244
Å
Cell c
7.5839
Å
α angle
79.65
°
β angle
67.23
°
γ angle
62.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Al5Pt4
Sr
2.00 · 18.2%
Al
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.8668
eV/atom
Corrected total energy
-55.9941
eV
Raw total energy
-55.9941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

SrAlPt Sr(AlPt)2 Sr4Al13Pt9

Computed at

2023-06-21 09:47:18.806196

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: agm005665932).

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 agm005665932
data_agm005665932
_cell_length_a     5.87119
_cell_length_b     6.32441
_cell_length_c     7.58385
_cell_angle_alpha  79.64931
_cell_angle_beta   67.22679
_cell_angle_gamma  62.34356
_cell_volume       229.98351
_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 0.84560 0.00000 0.30880 1.00000
  Sr2 Sr 0.15440 0.00000 0.69120 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.47875 0.29926 0.74324 1.00000
  Pt2 Pt 0.52125 0.70074 0.25676 1.00000
  Pt3 Pt 0.22199 0.29926 0.25676 1.00000
  Pt4 Pt 0.77801 0.70074 0.74324 1.00000
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