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Sr(LiIn2)2

Alexandria ALEX

Alex-ID: agm005944482 · Space group: Immm (#71)

Basic Information

Formula
Sr(LiIn2)2
Alex-ID
agm005944482
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
177.68
ų
Cell a
4.9559
Å
Cell b
3.3405
Å
Cell c
11.1408
Å
α angle
98.62
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(LiIn2)2
Sr
1.00 · 14.3%
Li
2.00 · 28.6%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-18.2293
eV
Raw total energy
-18.2293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
3.1737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2556_spg71

Decomposition

LiIn SrIn2

Computed at

2023-10-13 18:19:12

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: agm005944482).

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 agm005944482
data_agm005944482
_cell_length_a     4.95590
_cell_length_b     3.34049
_cell_length_c     11.14077
_cell_angle_alpha  98.62240
_cell_angle_beta   102.85132
_cell_angle_gamma  90.00000
_cell_volume       177.67816
_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 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.79459 0.79459 0.58919 1.00000
  Li2 Li 0.20541 0.20541 0.41081 1.00000
  In1 In 0.65898 0.65898 0.31796 1.00000
  In2 In 0.34102 0.34102 0.68204 1.00000
  In3 In 0.08189 0.58189 0.16377 1.00000
  In4 In 0.91811 0.41811 0.83623 1.00000
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