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Li3InPd6

Alexandria ALEX

Alex-ID: agm006061663 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li3InPd6
Alex-ID
agm006061663
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
297.19
ų
Cell a
4.3513
Å
Cell b
7.6011
Å
Cell c
9.2844
Å
α angle
104.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3InPd6
Li
6.00 · 30.0%
In
2.00 · 10.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.4069
eV/atom
Corrected total energy
-87.4739
eV
Raw total energy
-87.4739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
5.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1096_spg11

Decomposition

Li3Pd5 Li2In3Pd7 LiPd

Computed at

2023-09-17 02:27:26

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: agm006061663).

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 agm006061663
data_agm006061663
_cell_length_a     4.35130
_cell_length_b     7.60109
_cell_length_c     9.28436
_cell_angle_alpha  104.57553
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.19372
_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 0.25000 0.53926 0.40132 1.00000
  Li2 Li 0.75000 0.46074 0.59868 1.00000
  Li3 Li 0.25000 0.34937 0.81950 1.00000
  Li4 Li 0.75000 0.65063 0.18050 1.00000
  Li5 Li 0.25000 0.75268 0.98551 1.00000
  Li6 Li 0.75000 0.24732 0.01449 1.00000
  In1 In 0.25000 0.93510 0.61518 1.00000
  In2 In 0.75000 0.06490 0.38482 1.00000
  Pd1 Pd 0.25000 0.46229 0.10417 1.00000
  Pd2 Pd 0.75000 0.53771 0.89583 1.00000
  Pd3 Pd 0.25000 0.15825 0.21048 1.00000
  Pd4 Pd 0.75000 0.84175 0.78952 1.00000
  Pd5 Pd 0.25000 0.61790 0.69947 1.00000
  Pd6 Pd 0.75000 0.38210 0.30053 1.00000
  Pd7 Pd 0.25000 0.25730 0.52233 1.00000
  Pd8 Pd 0.75000 0.74270 0.47767 1.00000
  Pd9 Pd 0.25000 0.83044 0.29139 1.00000
  Pd10 Pd 0.75000 0.16956 0.70861 1.00000
  Pd11 Pd 0.25000 0.06225 0.91264 1.00000
  Pd12 Pd 0.75000 0.93775 0.08736 1.00000
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