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Sr3(Li3Ag)2

Alexandria ALEX

Alex-ID: agm005609573 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3(Li3Ag)2
Alex-ID
agm005609573
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
309.85
ų
Cell a
4.5800
Å
Cell b
4.5800
Å
Cell c
15.1225
Å
α angle
98.71
°
β angle
98.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Li3Ag)2
Sr
3.00 · 27.3%
Li
6.00 · 54.5%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.0842
eV/atom
Corrected total energy
-23.1802
eV
Raw total energy
-23.1802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.2882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

SrLiAg Sr5LiAg2 Li

Computed at

2023-06-12 15:45:28.324351

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: agm005609573).

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 agm005609573
data_agm005609573
_cell_length_a     4.57996
_cell_length_b     4.57996
_cell_length_c     15.12250
_cell_angle_alpha  98.70974
_cell_angle_beta   98.70974
_cell_angle_gamma  90.00000
_cell_volume       309.85134
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.79611 0.79611 0.59222 1.00000
  Sr3 Sr 0.20389 0.20389 0.40778 1.00000
  Li1 Li 0.59811 0.09811 0.19621 1.00000
  Li2 Li 0.09811 0.59811 0.19621 1.00000
  Li3 Li 0.40189 0.90189 0.80379 1.00000
  Li4 Li 0.90189 0.40189 0.80379 1.00000
  Li5 Li 0.65575 0.65575 0.31151 1.00000
  Li6 Li 0.34425 0.34425 0.68849 1.00000
  Ag1 Ag 0.45186 0.45186 0.90372 1.00000
  Ag2 Ag 0.54814 0.54814 0.09628 1.00000
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