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Sr3Al6Pt5

Alexandria ALEX

Alex-ID: agm005702297 · Space group: Pmmn (#59)

Basic Information

Formula
Sr3Al6Pt5
Alex-ID
agm005702297
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
583.65
ų
Cell a
4.2117
Å
Cell b
10.6059
Å
Cell c
13.0661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Al6Pt5
Sr
6.00 · 21.4%
Al
12.00 · 42.9%
Pt
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.8856
eV/atom
Corrected total energy
-140.7613
eV
Raw total energy
-140.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
14.6702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

SrAlPt Sr(AlPt)2 Sr4Al13Pt9

Computed at

2023-06-30 07:00:14.411420

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: agm005702297).

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 agm005702297
data_agm005702297
_cell_length_a     4.21169
_cell_length_b     10.60588
_cell_length_c     13.06615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       583.64823
_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 0.24813 0.65615 1.00000
  Sr2 Sr 0.50000 0.75187 0.15615 1.00000
  Sr3 Sr 0.50000 0.75187 0.84385 1.00000
  Sr4 Sr 0.00000 0.26096 0.00000 1.00000
  Sr5 Sr 0.50000 0.73904 0.50000 1.00000
  Sr6 Sr 0.00000 0.24813 0.34385 1.00000
  Al1 Al 0.00000 0.00764 0.82782 1.00000
  Al2 Al 0.50000 0.99236 0.67218 1.00000
  Al3 Al 0.50000 0.41687 0.80258 1.00000
  Al4 Al 0.50000 0.51177 0.00000 1.00000
  Al5 Al 0.00000 0.48823 0.50000 1.00000
  Al6 Al 0.00000 0.58313 0.69742 1.00000
  Al7 Al 0.00000 0.58313 0.30258 1.00000
  Al8 Al 0.50000 0.02369 0.00000 1.00000
  Al9 Al 0.00000 0.00764 0.17218 1.00000
  Al10 Al 0.50000 0.41687 0.19742 1.00000
  Al11 Al 0.00000 0.97631 0.50000 1.00000
  Al12 Al 0.50000 0.99236 0.32782 1.00000
  Pt1 Pt 0.00000 0.52111 0.88688 1.00000
  Pt2 Pt 0.00000 0.85390 0.67320 1.00000
  Pt3 Pt 0.00000 0.89884 0.00000 1.00000
  Pt4 Pt 0.50000 0.47889 0.61312 1.00000
  Pt5 Pt 0.50000 0.10116 0.50000 1.00000
  Pt6 Pt 0.00000 0.52111 0.11312 1.00000
  Pt7 Pt 0.50000 0.47889 0.38688 1.00000
  Pt8 Pt 0.00000 0.85390 0.32680 1.00000
  Pt9 Pt 0.50000 0.14610 0.82680 1.00000
  Pt10 Pt 0.50000 0.14610 0.17320 1.00000
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