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Sr2Li3Ag12Au

Alexandria ALEX

Alex-ID: agm004501451 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Li3Ag12Au
Alex-ID
agm004501451
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
400.31
ų
Cell a
11.0423
Å
Cell b
11.0423
Å
Cell c
11.0423
Å
α angle
35.24
°
β angle
35.24
°
γ angle
35.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li3Ag12Au
Sr
2.00 · 11.1%
Li
3.00 · 16.7%
Ag
12.00 · 66.7%
Au
1.00 · 5.6%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-46.7360
eV
Raw total energy
-46.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
5.5322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

Li3Ag8 Sr2Ag3Au SrAg5 SrAgAu

Computed at

2022-06-20 06:47:51.917714

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: agm004501451).

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 agm004501451
data_agm004501451
_cell_length_a     11.04225
_cell_length_b     11.04225
_cell_length_c     11.04225
_cell_angle_alpha  35.23531
_cell_angle_beta   35.23531
_cell_angle_gamma  35.23531
_cell_volume       400.31033
_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 0.64276 0.64276 0.64276 1.00000
  Sr2 Sr 0.35724 0.35724 0.35724 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.40657 0.40657 0.81702 1.00000
  Ag2 Ag 0.91888 0.91888 0.37015 1.00000
  Ag3 Ag 0.37015 0.91888 0.91888 1.00000
  Ag4 Ag 0.81702 0.40657 0.40657 1.00000
  Ag5 Ag 0.91888 0.37015 0.91888 1.00000
  Ag6 Ag 0.40657 0.81702 0.40657 1.00000
  Ag7 Ag 0.59343 0.59343 0.18298 1.00000
  Ag8 Ag 0.08112 0.08112 0.62985 1.00000
  Ag9 Ag 0.62985 0.08112 0.08112 1.00000
  Ag10 Ag 0.18298 0.59343 0.59343 1.00000
  Ag11 Ag 0.08112 0.62985 0.08112 1.00000
  Ag12 Ag 0.59343 0.18298 0.59343 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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