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Sr2Li12Ag3Pd

Alexandria ALEX

Alex-ID: agm004501490 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Li12Ag3Pd
Alex-ID
agm004501490
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
397.47
ų
Cell a
11.2795
Å
Cell b
11.2795
Å
Cell c
11.2795
Å
α angle
33.88
°
β angle
33.88
°
γ angle
33.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li12Ag3Pd
Sr
2.00 · 11.1%
Li
12.00 · 66.7%
Ag
3.00 · 16.7%
Pd
1.00 · 5.6%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-39.5712
eV
Raw total energy
-39.5712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

SrLi2Pd Li3Ag Sr5Pd2 Li

Computed at

2022-06-20 03:54:37.426455

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: agm004501490).

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 agm004501490
data_agm004501490
_cell_length_a     11.27952
_cell_length_b     11.27952
_cell_length_c     11.27952
_cell_angle_alpha  33.88185
_cell_angle_beta   33.88185
_cell_angle_gamma  33.88185
_cell_volume       397.47449
_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 0.64993 0.64993 0.64993 1.00000
  Sr2 Sr 0.35007 0.35007 0.35007 1.00000
  Li1 Li 0.40871 0.40871 0.82222 1.00000
  Li2 Li 0.92765 0.92765 0.35118 1.00000
  Li3 Li 0.35118 0.92765 0.92765 1.00000
  Li4 Li 0.82222 0.40871 0.40871 1.00000
  Li5 Li 0.92765 0.35118 0.92765 1.00000
  Li6 Li 0.40871 0.82222 0.40871 1.00000
  Li7 Li 0.59129 0.59129 0.17778 1.00000
  Li8 Li 0.07235 0.07235 0.64882 1.00000
  Li9 Li 0.64882 0.07235 0.07235 1.00000
  Li10 Li 0.17778 0.59129 0.59129 1.00000
  Li11 Li 0.07235 0.64882 0.07235 1.00000
  Li12 Li 0.59129 0.17778 0.59129 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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