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SrLi2(CuSi)2

Alexandria ALEX

Alex-ID: agm002284583 · Space group: R-3m (#166)

Basic Information

Formula
SrLi2(CuSi)2
Alex-ID
agm002284583
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.91
ų
Cell a
4.2170
Å
Cell b
4.2170
Å
Cell c
8.2775
Å
α angle
75.26
°
β angle
75.26
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2(CuSi)2
Sr
1.00 · 14.3%
Si
2.00 · 28.6%
Cu
2.00 · 28.6%
Li
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.2031
eV/atom
Corrected total energy
-26.1048
eV
Raw total energy
-26.1048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
2.9282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

SrCu2Si Sr3(CuSi)2 Li5(CuSi)2 Sr2CuSi3

Computed at

2018-12-26 17:35:02

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: agm002284583).

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 agm002284583
data_agm002284583
_cell_length_a     4.21697
_cell_length_b     4.21696
_cell_length_c     8.27745
_cell_angle_alpha  75.26279
_cell_angle_beta   75.26270
_cell_angle_gamma  60.04791
_cell_volume       121.90821
_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
  Si1 Si 0.23919 0.23919 0.28234 1.00000
  Si2 Si 0.76081 0.76081 0.71766 1.00000
  Cu1 Cu 0.13870 0.13869 0.58339 1.00000
  Cu2 Cu 0.86130 0.86131 0.41661 1.00000
  Li1 Li 0.44730 0.44729 0.65780 1.00000
  Li2 Li 0.55270 0.55271 0.34220 1.00000
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