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LiLaSi2Pd

Alexandria ALEX

Alex-ID: agm005018889 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
LiLaSi2Pd
Alex-ID
agm005018889
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.22
ų
Cell a
4.2239
Å
Cell b
4.2239
Å
Cell c
5.9698
Å
α angle
110.72
°
β angle
110.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaSi2Pd
Li
1.00 · 20.0%
La
1.00 · 20.0%
Si
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.7633
eV/atom
Corrected total energy
-26.6964
eV
Raw total energy
-26.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
2.2764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_3_spg107

Decomposition

Li2SiPd La2Si3Pd

Computed at

2022-07-04 13:20:07.822908

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: agm005018889).

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 agm005018889
data_agm005018889
_cell_length_a     4.22392
_cell_length_b     4.22392
_cell_length_c     5.96981
_cell_angle_alpha  110.71828
_cell_angle_beta   110.71828
_cell_angle_gamma  90.00000
_cell_volume       92.22156
_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 0.75000 0.25000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.61484 0.61484 0.22969 1.00000
  Si2 Si 0.38516 0.38516 0.77031 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
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