Navigation

HEAS Data Platform · Materials Science Database

Sr3(Al2Au)2

Alexandria ALEX

Alex-ID: agm005656653 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(Al2Au)2
Alex-ID
agm005656653
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.94
ų
Cell a
4.5972
Å
Cell b
6.2245
Å
Cell c
9.3976
Å
α angle
68.00
°
β angle
75.84
°
γ angle
68.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Al2Au)2
Sr
3.00 · 33.3%
Al
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.4542
eV/atom
Corrected total energy
-30.6933
eV
Raw total energy
-30.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
4.5039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Sr3Au2 SrAl3Au Sr5Al9

Computed at

2023-06-26 17:30:22.788719

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: agm005656653).

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 agm005656653
data_agm005656653
_cell_length_a     4.59717
_cell_length_b     6.22453
_cell_length_c     9.39760
_cell_angle_alpha  68.00253
_cell_angle_beta   75.84223
_cell_angle_gamma  68.32890
_cell_volume       229.94500
_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 0.31811 0.71628 0.64751 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.68189 0.28372 0.35249 1.00000
  Al1 Al 0.25825 0.40429 0.07920 1.00000
  Al2 Al 0.74175 0.59571 0.92080 1.00000
  Al3 Al 0.01995 0.31884 0.64125 1.00000
  Al4 Al 0.98005 0.68116 0.35875 1.00000
  Au1 Au 0.40240 0.92723 0.26796 1.00000
  Au2 Au 0.59760 0.07277 0.73204 1.00000
Get direct link