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SrLi2(AlAu)2

Alexandria ALEX

Alex-ID: agm004555729 · Space group: R-3m (#166)

Basic Information

Formula
SrLi2(AlAu)2
Alex-ID
agm004555729
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.99
ų
Cell a
4.5115
Å
Cell b
4.5053
Å
Cell c
8.4769
Å
α angle
105.36
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2(AlAu)2
Sr
1.00 · 14.3%
Li
2.00 · 28.6%
Al
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.5431
eV/atom
Corrected total energy
-23.3646
eV
Raw total energy
-23.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

SrLi(AlAu)2 Li2AlAu Sr3Au2 SrAl3Au

Computed at

2022-06-22 05:21:14.289553

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: agm004555729).

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 agm004555729
data_agm004555729
_cell_length_a     4.51151
_cell_length_b     4.50527
_cell_length_c     8.47686
_cell_angle_alpha  105.36348
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04582
_cell_volume       141.98705
_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 0.00000 0.00000 1.00000
  Li1 Li 0.13925 0.27850 0.41919 1.00000
  Li2 Li 0.86075 0.72150 0.58081 1.00000
  Al1 Al 0.56131 0.12262 0.68277 1.00000
  Al2 Al 0.43869 0.87738 0.31723 1.00000
  Au1 Au 0.75421 0.50842 0.26307 1.00000
  Au2 Au 0.24579 0.49158 0.73693 1.00000
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