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Sr2Li3Ag12Pd

Alexandria ALEX

Alex-ID: agm004501488 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Li3Ag12Pd
Alex-ID
agm004501488
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
397.65
ų
Cell a
10.7981
Å
Cell b
10.7981
Å
Cell c
10.7981
Å
α angle
36.44
°
β angle
36.44
°
γ angle
36.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li3Ag12Pd
Sr
2.00 · 11.1%
Li
3.00 · 16.7%
Ag
12.00 · 66.7%
Pd
1.00 · 5.6%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-48.5350
eV
Raw total energy
-48.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

SrLiAg4 Li3Ag8 SrPd2 SrAg5

Computed at

2022-06-20 06:36:25.329656

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: agm004501488).

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 agm004501488
data_agm004501488
_cell_length_a     10.79810
_cell_length_b     10.79810
_cell_length_c     10.79810
_cell_angle_alpha  36.44165
_cell_angle_beta   36.44165
_cell_angle_gamma  36.44165
_cell_volume       397.65249
_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 0.64514 0.64514 0.64514 1.00000
  Sr2 Sr 0.35486 0.35486 0.35486 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 0.40775 0.40775 0.81587 1.00000
  Ag2 Ag 0.92224 0.92224 0.36390 1.00000
  Ag3 Ag 0.36390 0.92224 0.92224 1.00000
  Ag4 Ag 0.81587 0.40775 0.40775 1.00000
  Ag5 Ag 0.92224 0.36390 0.92224 1.00000
  Ag6 Ag 0.40775 0.81587 0.40775 1.00000
  Ag7 Ag 0.59225 0.59225 0.18413 1.00000
  Ag8 Ag 0.07776 0.07776 0.63610 1.00000
  Ag9 Ag 0.63610 0.07776 0.07776 1.00000
  Ag10 Ag 0.18413 0.59225 0.59225 1.00000
  Ag11 Ag 0.07776 0.63610 0.07776 1.00000
  Ag12 Ag 0.59225 0.18413 0.59225 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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