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Li7InPd4

Alexandria ALEX

Alex-ID: agm003667553 · Space group: C2/m (#12)

Basic Information

Formula
Li7InPd4
Alex-ID
agm003667553
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.95
ų
Cell a
4.6425
Å
Cell b
7.1969
Å
Cell c
6.7872
Å
α angle
65.06
°
β angle
70.00
°
γ angle
71.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7InPd4
Li
7.00 · 58.3%
In
1.00 · 8.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2220
eV/atom
Formation energy
-0.2153
eV/atom
Corrected total energy
-39.5214
eV
Raw total energy
-39.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
3.8718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

LiInPd2 Li2InPd Li2Pd

Computed at

2022-04-20 10:14:34.717773

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: agm003667553).

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 agm003667553
data_agm003667553
_cell_length_a     4.64254
_cell_length_b     7.19693
_cell_length_c     6.78718
_cell_angle_alpha  65.06039
_cell_angle_beta   70.00075
_cell_angle_gamma  71.18363
_cell_volume       188.94882
_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 0.80378 0.87824 0.51420 1.00000
  Li2 Li 0.19622 0.12176 0.48580 1.00000
  Li3 Li 0.08048 0.56693 0.27212 1.00000
  Li4 Li 0.91952 0.43307 0.72788 1.00000
  Li5 Li 0.26434 0.69556 0.77577 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.73566 0.30444 0.22423 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.54653 0.28617 0.62078 1.00000
  Pd2 Pd 0.45347 0.71383 0.37922 1.00000
  Pd3 Pd 0.68487 0.66597 0.96428 1.00000
  Pd4 Pd 0.31513 0.33403 0.03572 1.00000
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