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Sr2(Li3In2)3

Alexandria ALEX

Alex-ID: agm005657482 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr2(Li3In2)3
Alex-ID
agm005657482
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
436.69
ų
Cell a
5.8856
Å
Cell b
5.8856
Å
Cell c
14.5569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(Li3In2)3
Sr
2.00 · 11.8%
Li
9.00 · 52.9%
In
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-0.1704
eV/atom
Corrected total energy
-40.1186
eV
Raw total energy
-40.1186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Li2In Li13In5 SrIn

Computed at

2023-06-18 20:02:16.961570

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: agm005657482).

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 agm005657482
data_agm005657482
_cell_length_a     5.88557
_cell_length_b     5.88557
_cell_length_c     14.55686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       436.69277
_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 0.66000 1.00000
  Sr2 Sr 0.00000 0.00000 0.34000 1.00000
  Li1 Li 0.50000 0.00000 0.83510 1.00000
  Li2 Li 0.00000 0.50000 0.83510 1.00000
  Li3 Li 0.50000 0.50000 0.83510 1.00000
  Li4 Li 0.50000 0.00000 0.16490 1.00000
  Li5 Li 0.00000 0.50000 0.16490 1.00000
  Li6 Li 0.50000 0.50000 0.16490 1.00000
  Li7 Li 0.50000 0.00000 0.50000 1.00000
  Li8 Li 0.00000 0.50000 0.50000 1.00000
  Li9 Li 0.50000 0.50000 0.50000 1.00000
  In1 In 0.33333 0.66667 0.00000 1.00000
  In2 In 0.66667 0.33333 0.00000 1.00000
  In3 In 0.33333 0.66667 0.66761 1.00000
  In4 In 0.66667 0.33333 0.66761 1.00000
  In5 In 0.66667 0.33333 0.33239 1.00000
  In6 In 0.33333 0.66667 0.33239 1.00000
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