Navigation

HEAS Data Platform · Materials Science Database

Sr2Sc(AlAu)2

Alexandria ALEX

Alex-ID: agm024209308 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Sc(AlAu)2
Alex-ID
agm024209308
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.24
ų
Cell a
11.3217
Å
Cell b
11.3217
Å
Cell c
11.3217
Å
α angle
23.17
°
β angle
23.17
°
γ angle
23.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sc(AlAu)2
Sr
2.00 · 28.6%
Sc
1.00 · 14.3%
Al
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.6088
eV/atom
Corrected total energy
-28.0178
eV
Raw total energy
-28.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

SrAu ScAl2

Computed at

2025-04-17 13:56:05

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: agm024209308).

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 agm024209308
data_agm024209308
_cell_length_a     11.32172
_cell_length_b     11.32172
_cell_length_c     11.32172
_cell_angle_alpha  23.17145
_cell_angle_beta   23.17145
_cell_angle_gamma  23.17145
_cell_volume       197.24146
_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 0.10956 0.10956 0.10956 1.00000
  Sr2 Sr 0.89044 0.89044 0.89044 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.62430 0.62430 0.62430 1.00000
  Al2 Al 0.37570 0.37570 0.37570 1.00000
  Au1 Au 0.71124 0.71124 0.71124 1.00000
  Au2 Au 0.28876 0.28876 0.28876 1.00000
Get direct link