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SrLi2(CrSi)2

Alexandria ALEX

Alex-ID: agm002284582 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrLi2(CrSi)2
Alex-ID
agm002284582
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.49
ų
Cell a
4.1166
Å
Cell b
4.1166
Å
Cell c
8.4913
Å
α angle
75.85
°
β angle
75.85
°
γ angle
59.95
°

Composition

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

Energy & Stability

Energy above hull
0.3196
eV/atom
Formation energy
-0.0205
eV/atom
Corrected total energy
-35.7538
eV
Raw total energy
-35.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
3.4938
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Li13Si4 Sr2LiSi3 SrLi2Si Cr3Si

Computed at

2023-03-28 21:09:49.030138

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: agm002284582).

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 agm002284582
data_agm002284582
_cell_length_a     4.11658
_cell_length_b     4.11663
_cell_length_c     8.49130
_cell_angle_alpha  75.84872
_cell_angle_beta   75.84645
_cell_angle_gamma  59.94560
_cell_volume       119.48630
_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 0.24144 0.24152 0.27312 1.00000
  Si2 Si 0.75856 0.75848 0.72688 1.00000
  Li1 Li 0.44532 0.44525 0.66623 1.00000
  Li2 Li 0.55468 0.55475 0.33377 1.00000
  Cr1 Cr 0.14862 0.14856 0.55686 1.00000
  Cr2 Cr 0.85138 0.85144 0.44314 1.00000
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