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Li2Ti(InPd)2

Alexandria ALEX

Alex-ID: agm024134052 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ti(InPd)2
Alex-ID
agm024134052
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.45
ų
Cell a
7.1930
Å
Cell b
7.1930
Å
Cell c
7.1930
Å
α angle
36.60
°
β angle
36.60
°
γ angle
36.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti(InPd)2
Li
2.00 · 28.6%
Ti
1.00 · 14.3%
In
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.4572
eV/atom
Corrected total energy
-30.8482
eV
Raw total energy
-30.8482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.6142
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

Li3In3Pd2 Ti3Pd5 Ti2Pd

Computed at

2025-05-19 10:36:31

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: agm024134052).

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 agm024134052
data_agm024134052
_cell_length_a     7.19303
_cell_length_b     7.19303
_cell_length_c     7.19303
_cell_angle_alpha  36.59852
_cell_angle_beta   36.59852
_cell_angle_gamma  36.59852
_cell_volume       118.44867
_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 0.15401 0.15401 0.15401 1.00000
  Li2 Li 0.84599 0.84599 0.84599 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  In1 In 0.57303 0.57303 0.57303 1.00000
  In2 In 0.42697 0.42697 0.42697 1.00000
  Pd1 Pd 0.70982 0.70982 0.70982 1.00000
  Pd2 Pd 0.29018 0.29018 0.29018 1.00000
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