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Sr12Pt4Au

Alexandria ALEX

Alex-ID: agm099622982 · Space group: Pm (#6)

Basic Information

Formula
Sr12Pt4Au
Alex-ID
agm099622982
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
652.16
ų
Cell a
4.7178
Å
Cell b
11.7303
Å
Cell c
11.7843
Å
α angle
90.09
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr12Pt4Au
Sr
12.00 · 70.6%
Pt
4.00 · 23.5%
Au
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.4621
eV/atom
Corrected total energy
-55.7587
eV
Raw total energy
-55.7587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_371_spg6

Decomposition

Sr3Au2 Sr4Pt Sr7Pt3

Computed at

2025-04-21 09:44:03

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: agm099622982).

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 agm099622982
data_agm099622982
_cell_length_a     4.71784
_cell_length_b     11.73028
_cell_length_c     11.78426
_cell_angle_alpha  90.09499
_cell_angle_beta   90.00571
_cell_angle_gamma  90.00638
_cell_volume       652.15870
_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 0.47050 0.11242 0.98892 1.00000
  Sr2 Sr 0.97049 0.82336 0.00260 1.00000
  Sr3 Sr 0.47064 0.40078 0.49139 1.00000
  Sr4 Sr 0.47057 0.70570 0.49578 1.00000
  Sr5 Sr 0.47071 0.92084 0.72514 1.00000
  Sr6 Sr 0.47040 0.43036 0.89749 1.00000
  Sr7 Sr 0.47059 0.09004 0.30569 1.00000
  Sr8 Sr 0.47050 0.59540 0.18388 1.00000
  Sr9 Sr 0.97077 0.12296 0.58310 1.00000
  Sr10 Sr 0.97053 0.62836 0.73343 1.00000
  Sr11 Sr 0.97049 0.34016 0.18611 1.00000
  Sr12 Sr 0.97054 0.84266 0.31638 1.00000
  Pt1 Pt 0.97055 0.05836 0.14914 1.00000
  Pt2 Pt 0.97047 0.55503 0.00553 1.00000
  Pt3 Pt 0.97067 0.85263 0.58356 1.00000
  Pt4 Pt 0.97066 0.55914 0.37539 1.00000
  Au1 Au 0.47091 0.21182 0.72646 1.00000
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