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Sr2LiAu2

Alexandria ALEX

Alex-ID: agm014409010 · Space group: Immm (#71)

Basic Information

Formula
Sr2LiAu2
Alex-ID
agm014409010
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.31
ų
Cell a
6.1748
Å
Cell b
6.1748
Å
Cell c
6.1748
Å
α angle
139.02
°
β angle
113.45
°
γ angle
81.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiAu2
Sr
2.00 · 40.0%
Li
1.00 · 20.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.6315
eV/atom
Corrected total energy
-15.0050
eV
Raw total energy
-15.0050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_566_spg12

Decomposition

SrLiAu SrAu

Computed at

2025-04-15 01:43:15

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: agm014409010).

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 agm014409010
data_agm014409010
_cell_length_a     6.17484
_cell_length_b     6.17484
_cell_length_c     6.17484
_cell_angle_alpha  139.02314
_cell_angle_beta   113.45018
_cell_angle_gamma  81.20347
_cell_volume       137.31363
_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 0.79815 0.79815 0.00000 1.00000
  Sr2 Sr 0.20185 0.20185 0.00000 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.23739 0.50000 0.73739 1.00000
  Au2 Au 0.76261 0.50000 0.26261 1.00000
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