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La2InSn2

Alexandria ALEX

Alex-ID: agm002926537 · Space group: I4/mmm (#139)

Basic Information

Formula
La2InSn2
Alex-ID
agm002926537
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.75
ų
Cell a
5.3700
Å
Cell b
5.3700
Å
Cell c
7.3879
Å
α angle
68.69
°
β angle
68.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2InSn2
In
1.00 · 20.0%
Sn
2.00 · 40.0%
La
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5484
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-21.4057
eV
Raw total energy
-21.4057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

LaIn3 La2Sn3 LaSn

Computed at

2016-12-07 22:19:37

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: agm002926537).

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 agm002926537
data_agm002926537
_cell_length_a     5.36999
_cell_length_b     5.36999
_cell_length_c     7.38785
_cell_angle_alpha  68.68876
_cell_angle_beta   68.68876
_cell_angle_gamma  90.00000
_cell_volume       182.74907
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.39163 0.39163 0.21674 1.00000
  Sn2 Sn 0.60837 0.60837 0.78326 1.00000
  La1 La 0.75000 0.25000 0.50000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
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