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Li4In4Pd3

Alexandria ALEX

Alex-ID: agm005708679 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li4In4Pd3
Alex-ID
agm005708679
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
189.41
ų
Cell a
3.0833
Å
Cell b
4.6029
Å
Cell c
13.8103
Å
α angle
81.69
°
β angle
77.62
°
γ angle
88.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4In4Pd3
Li
4.00 · 36.4%
In
4.00 · 36.4%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.4053
eV/atom
Corrected total energy
-38.7707
eV
Raw total energy
-38.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
4.2622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_145_spg2

Decomposition

Li3In3Pd2 LiInPd2

Computed at

2023-06-29 21:36:13.226783

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: agm005708679).

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 agm005708679
data_agm005708679
_cell_length_a     3.08326
_cell_length_b     4.60292
_cell_length_c     13.81030
_cell_angle_alpha  81.68617
_cell_angle_beta   77.61592
_cell_angle_gamma  88.90884
_cell_volume       189.40884
_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 0.24918 0.44348 0.08067 1.00000
  Li2 Li 0.75079 0.55654 0.91933 1.00000
  Li3 Li 0.36683 0.19320 0.62891 1.00000
  Li4 Li 0.63314 0.80683 0.37109 1.00000
  In1 In 0.33992 0.89515 0.18172 1.00000
  In2 In 0.93375 0.71992 0.57102 1.00000
  In3 In 0.06622 0.28011 0.42898 1.00000
  In4 In 0.66006 0.10488 0.81828 1.00000
  Pd1 Pd 0.72447 0.36095 0.25370 1.00000
  Pd2 Pd 0.27550 0.63908 0.74630 1.00000
  Pd3 Pd 0.99999 0.00001 0.00000 1.00000
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