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LaInSn6

Alexandria ALEX

Alex-ID: agm003774591 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaInSn6
Alex-ID
agm003774591
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
221.71
ų
Cell a
4.7643
Å
Cell b
4.7643
Å
Cell c
9.7674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaInSn6
La
1.00 · 12.5%
In
1.00 · 12.5%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.2300
eV/atom
Corrected total energy
-33.5541
eV
Raw total energy
-33.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
3.8602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

La2InSn5 Sn In

Computed at

2022-04-20 02:56:15.789576

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: agm003774591).

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 agm003774591
data_agm003774591
_cell_length_a     4.76435
_cell_length_b     4.76435
_cell_length_c     9.76743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.71066
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.25471 1.00000
  Sn4 Sn 0.50000 0.00000 0.74529 1.00000
  Sn5 Sn 0.00000 0.50000 0.25471 1.00000
  Sn6 Sn 0.00000 0.50000 0.74529 1.00000
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