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Li(TiPd3)2

Alexandria ALEX

Alex-ID: agm003487285 · Space group: Immm (#71)

Basic Information

Formula
Li(TiPd3)2
Alex-ID
agm003487285
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
150.71
ų
Cell a
3.9682
Å
Cell b
6.2704
Å
Cell c
7.1055
Å
α angle
116.18
°
β angle
106.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(TiPd3)2
Li
1.00 · 11.1%
Ti
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3208
eV/atom
Formation energy
-0.2868
eV/atom
Corrected total energy
-51.4423
eV
Raw total energy
-51.4423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_843_spg71

Decomposition

TiPd2 Li3TiPd4 TiPd3

Computed at

2022-02-28 11:58:06.483472

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: agm003487285).

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 agm003487285
data_agm003487285
_cell_length_a     3.96823
_cell_length_b     6.27037
_cell_length_c     7.10548
_cell_angle_alpha  116.18269
_cell_angle_beta   106.29106
_cell_angle_gamma  90.00000
_cell_volume       150.70833
_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
  Ti1 Ti 0.65121 0.65104 0.30208 1.00000
  Ti2 Ti 0.34879 0.34896 0.69792 1.00000
  Pd1 Pd 0.16720 0.40291 0.33414 1.00000
  Pd2 Pd 0.83280 0.06876 0.66586 1.00000
  Pd3 Pd 0.83280 0.59709 0.66586 1.00000
  Pd4 Pd 0.50000 0.22897 1.00000 1.00000
  Pd5 Pd 0.16720 0.93124 0.33414 1.00000
  Pd6 Pd 0.50000 0.77103 0.00000 1.00000
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