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Sr3Al8Pt3

Alexandria ALEX

Alex-ID: agm005685902 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Al8Pt3
Alex-ID
agm005685902
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.90
ų
Cell a
4.5479
Å
Cell b
8.4299
Å
Cell c
8.5396
Å
α angle
65.27
°
β angle
74.56
°
γ angle
74.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Al8Pt3
Sr
3.00 · 21.4%
Al
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.6371
eV/atom
Corrected total energy
-62.2167
eV
Raw total energy
-62.2167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1043
eV
DOS at Fermi level
3.7148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

SrAl2Pt Sr5Al9 Sr2(Al3Pt)3

Computed at

2023-06-29 09:21:50.451788

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: agm005685902).

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 agm005685902
data_agm005685902
_cell_length_a     4.54794
_cell_length_b     8.42990
_cell_length_c     8.53957
_cell_angle_alpha  65.26632
_cell_angle_beta   74.55662
_cell_angle_gamma  74.35058
_cell_volume       281.89801
_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 0.28679 0.72622 0.70021 1.00000
  Sr2 Sr 0.71321 0.27378 0.29979 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.12971 0.16126 0.57932 1.00000
  Al2 Al 0.87029 0.83874 0.42068 1.00000
  Al3 Al 0.85238 0.44025 0.85499 1.00000
  Al4 Al 0.14762 0.55975 0.14501 1.00000
  Al5 Al 0.50818 0.65938 0.32425 1.00000
  Al6 Al 0.49182 0.34062 0.67575 1.00000
  Al7 Al 0.34734 0.02476 0.28056 1.00000
  Al8 Al 0.65266 0.97524 0.71944 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.65623 0.68596 0.00158 1.00000
  Pt3 Pt 0.34377 0.31404 0.99842 1.00000
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