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Li4InPd5

Alexandria ALEX

Alex-ID: agm078809402 · Space group: C2/m (#12)

Basic Information

Formula
Li4InPd5
Alex-ID
agm078809402
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.00
ų
Cell a
6.8948
Å
Cell b
6.8948
Å
Cell c
5.3339
Å
α angle
74.60
°
β angle
105.40
°
γ angle
143.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4InPd5
Li
4.00 · 40.0%
In
1.00 · 10.0%
Pd
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.4955
eV/atom
Corrected total energy
-41.3437
eV
Raw total energy
-41.3437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_1351_spg8

Decomposition

LiInPd2 LiPd

Computed at

2025-03-29 13:16:05

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: agm078809402).

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 agm078809402
data_agm078809402
_cell_length_a     6.89483
_cell_length_b     6.89483
_cell_length_c     5.33392
_cell_angle_alpha  74.60351
_cell_angle_beta   105.39649
_cell_angle_gamma  143.44362
_cell_volume       145.00465
_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 0.90130 0.09870 0.10992 1.00000
  Li2 Li 0.09870 0.90130 0.89008 1.00000
  Li3 Li 0.70179 0.29821 0.29522 1.00000
  Li4 Li 0.29821 0.70179 0.70478 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.29472 0.70528 0.19416 1.00000
  Pd2 Pd 0.70528 0.29472 0.80584 1.00000
  Pd3 Pd 0.89311 0.10689 0.61048 1.00000
  Pd4 Pd 0.10689 0.89311 0.38952 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
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