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Sr(LiAg3)3

Alexandria ALEX

Alex-ID: agm006018533 · Space group: C2/m (#12)

Basic Information

Formula
Sr(LiAg3)3
Alex-ID
agm006018533
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.05
ų
Cell a
5.2808
Å
Cell b
7.2263
Å
Cell c
7.3450
Å
α angle
82.78
°
β angle
68.93
°
γ angle
69.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(LiAg3)3
Sr
1.00 · 7.7%
Li
3.00 · 23.1%
Ag
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1552
eV/atom
Corrected total energy
-35.1099
eV
Raw total energy
-35.1099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
3.4292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Li3Ag8 SrLiAg4 LiAg

Computed at

2023-08-09 19:05:08.722084

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: agm006018533).

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 agm006018533
data_agm006018533
_cell_length_a     5.28077
_cell_length_b     7.22632
_cell_length_c     7.34495
_cell_angle_alpha  82.78141
_cell_angle_beta   68.93157
_cell_angle_gamma  69.54054
_cell_volume       245.05188
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.71749 0.78247 0.77155 1.00000
  Ag2 Ag 0.28251 0.21753 0.22845 1.00000
  Ag3 Ag 0.51096 0.21753 0.77155 1.00000
  Ag4 Ag 0.48904 0.78247 0.22845 1.00000
  Ag5 Ag 0.64909 0.35075 0.35672 1.00000
  Ag6 Ag 0.35091 0.64925 0.64328 1.00000
  Ag7 Ag 0.99419 0.64925 0.35672 1.00000
  Ag8 Ag 0.00581 0.35075 0.64328 1.00000
  Ag9 Ag 0.00000 0.50000 0.00000 1.00000
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