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Sr5Li2Cl12

Alexandria ALEX

Alex-ID: agm005643171 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Li2Cl12
Alex-ID
agm005643171
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
586.92
ų
Cell a
8.0578
Å
Cell b
8.6826
Å
Cell c
10.3083
Å
α angle
110.48
°
β angle
90.00
°
γ angle
117.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Li2Cl12
Sr
5.00 · 26.3%
Li
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-2.6489
eV/atom
Corrected total energy
-77.6506
eV
Raw total energy
-77.6506
eV

Electronic Structure

Indirect band gap
4.8557
eV
Direct band gap
4.8557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2407
μB

Additional Information

Prototype ID

A2B5C12_277_spg12

Decomposition

LiCl SrCl2

Computed at

2023-06-25 22:55:36.635140

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: agm005643171).

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 agm005643171
data_agm005643171
_cell_length_a     8.05777
_cell_length_b     8.68264
_cell_length_c     10.30833
_cell_angle_alpha  110.47891
_cell_angle_beta   90.00000
_cell_angle_gamma  117.64658
_cell_volume       586.91790
_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 0.29998 0.59997 0.63344 1.00000
  Sr2 Sr 0.27961 0.55922 0.05905 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.72039 0.44078 0.94095 1.00000
  Sr5 Sr 0.70002 0.40003 0.36656 1.00000
  Li1 Li 0.69253 0.00000 0.00000 1.00000
  Li2 Li 0.30747 0.00000 0.00000 1.00000
  Cl1 Cl 0.89292 0.78583 0.19266 1.00000
  Cl2 Cl 0.09172 0.66021 0.87847 1.00000
  Cl3 Cl 0.56849 0.66021 0.87847 1.00000
  Cl4 Cl 0.10014 0.71696 0.48574 1.00000
  Cl5 Cl 0.61683 0.71696 0.48574 1.00000
  Cl6 Cl 0.51148 0.02297 0.82489 1.00000
  Cl7 Cl 0.48852 0.97703 0.17511 1.00000
  Cl8 Cl 0.89986 0.28304 0.51426 1.00000
  Cl9 Cl 0.38317 0.28303 0.51426 1.00000
  Cl10 Cl 0.90828 0.33979 0.12153 1.00000
  Cl11 Cl 0.43151 0.33979 0.12153 1.00000
  Cl12 Cl 0.10708 0.21417 0.80734 1.00000
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