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Sr(Li3In)2

Alexandria ALEX

Alex-ID: agm003484091 · Space group: Immm (#71)

Basic Information

Formula
Sr(Li3In)2
Alex-ID
agm003484091
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.99
ų
Cell a
4.8837
Å
Cell b
7.7151
Å
Cell c
7.7151
Å
α angle
49.43
°
β angle
71.55
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Li3In)2
Sr
1.00 · 11.1%
Li
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.1364
eV/atom
Corrected total energy
-19.9397
eV
Raw total energy
-19.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
5.7388
Total magnetisation
0.6591
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

Li7In2 Sr6Li16In7 Li13In3

Computed at

2022-02-28 11:18:47.073635

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: agm003484091).

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 agm003484091
data_agm003484091
_cell_length_a     4.88366
_cell_length_b     7.71510
_cell_length_c     7.71510
_cell_angle_alpha  49.43359
_cell_angle_beta   71.54860
_cell_angle_gamma  71.54860
_cell_volume       206.98516
_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 0.70498 0.06295 0.52710 1.00000
  Li2 Li 0.29502 0.93705 0.47290 1.00000
  Li3 Li 0.29502 0.47290 0.93705 1.00000
  Li4 Li 0.50000 0.67996 0.32004 1.00000
  Li5 Li 0.50000 0.32004 0.67996 1.00000
  Li6 Li 0.70498 0.52710 0.06295 1.00000
  In1 In 0.88449 0.61551 0.61551 1.00000
  In2 In 0.11551 0.38449 0.38449 1.00000
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