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LiLa(SiIr)2

Alexandria ALEX

Alex-ID: agm047149809 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LiLa(SiIr)2
Alex-ID
agm047149809
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
104.52
ų
Cell a
4.1469
Å
Cell b
4.1469
Å
Cell c
7.0181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.8532
eV/atom
Corrected total energy
-40.5283
eV
Raw total energy
-40.5283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Li17Si4 LiLa2Si3Ir4 La(SiIr)2

Computed at

2024-12-11 01:28:27

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: agm047149809).

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 agm047149809
data_agm047149809
_cell_length_a     4.14686
_cell_length_b     4.14686
_cell_length_c     7.01810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.51759
_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 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.29431 1.00000
  Si2 Si 0.66667 0.33333 0.70569 1.00000
  Ir1 Ir 0.33333 0.66667 0.64172 1.00000
  Ir2 Ir 0.66667 0.33333 0.35828 1.00000
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