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Sr2LiAl4Au3

Alexandria ALEX

Alex-ID: agm004535486 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2LiAl4Au3
Alex-ID
agm004535486
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
216.46
ų
Cell a
4.4573
Å
Cell b
4.4573
Å
Cell c
10.8950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiAl4Au3
Sr
2.00 · 20.0%
Li
1.00 · 10.0%
Al
4.00 · 40.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.5370
eV/atom
Corrected total energy
-35.4772
eV
Raw total energy
-35.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
6.2001
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

SrLi(AlAu)2 SrAl3Au SrAu

Computed at

2022-06-21 07:40:49.654754

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: agm004535486).

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 agm004535486
data_agm004535486
_cell_length_a     4.45732
_cell_length_b     4.45732
_cell_length_c     10.89497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.45837
_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 0.50000 0.00000 0.24898 1.00000
  Sr2 Sr 0.00000 0.50000 0.75102 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.63024 1.00000
  Al4 Al 0.00000 0.50000 0.36976 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.86961 1.00000
  Au3 Au 0.00000 0.50000 0.13039 1.00000
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