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La4In2Sn

Alexandria ALEX

Alex-ID: agm005998034 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4In2Sn
Alex-ID
agm005998034
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.98
ų
Cell a
5.5350
Å
Cell b
5.5350
Å
Cell c
9.5222
Å
α angle
73.10
°
β angle
73.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4In2Sn
In
2.00 · 28.6%
Sn
1.00 · 14.3%
La
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-0.4020
eV/atom
Corrected total energy
-32.0658
eV
Raw total energy
-32.0658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
9.3181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

LaIn La5In3 La5Sn3

Computed at

2023-09-29 23:51:10

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: agm005998034).

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 agm005998034
data_agm005998034
_cell_length_a     5.53495
_cell_length_b     5.53495
_cell_length_c     9.52216
_cell_angle_alpha  73.10400
_cell_angle_beta   73.10401
_cell_angle_gamma  60.00000
_cell_volume       237.98363
_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 0.75308 0.75308 0.74077 1.00000
  In2 In 0.24692 0.24692 0.25923 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  La1 La 0.87396 0.87396 0.37811 1.00000
  La2 La 0.12604 0.12604 0.62189 1.00000
  La3 La 0.62142 0.62142 0.13573 1.00000
  La4 La 0.37858 0.37858 0.86427 1.00000
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