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LiLa(SnIr)2

Alexandria ALEX

Alex-ID: agm048802490 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LiLa(SnIr)2
Alex-ID
agm048802490
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
126.20
ų
Cell a
4.5934
Å
Cell b
4.5934
Å
Cell c
6.9067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa(SnIr)2
Li
1.00 · 16.7%
La
1.00 · 16.7%
Sn
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.5632
eV/atom
Corrected total energy
-35.9484
eV
Raw total energy
-35.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

La2Sn5Ir3 Li2SnIr LaIr2 LaSnIr

Computed at

2025-04-16 16:04:04

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: agm048802490).

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 agm048802490
data_agm048802490
_cell_length_a     4.59345
_cell_length_b     4.59345
_cell_length_c     6.90666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       126.20497
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.66667 0.33333 0.17764 1.00000
  Sn2 Sn 0.33333 0.66667 0.82236 1.00000
  Ir1 Ir 0.66667 0.33333 0.77766 1.00000
  Ir2 Ir 0.33333 0.66667 0.22234 1.00000
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