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Li5GePd5

Alexandria ALEX

Alex-ID: agm003672499 · Space group: Immm (#71)

Basic Information

Formula
Li5GePd5
Alex-ID
agm003672499
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.52
ų
Cell a
4.6953
Å
Cell b
7.5439
Å
Cell c
5.5699
Å
α angle
111.85
°
β angle
90.00
°
γ angle
108.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5GePd5
Li
5.00 · 45.5%
Ge
1.00 · 9.1%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.3599
eV/atom
Corrected total energy
-44.1099
eV
Raw total energy
-44.1099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Li3GePd2 Li5GePd6 Li2Pd

Computed at

2022-04-09 14:17:44.774156

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: agm003672499).

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 agm003672499
data_agm003672499
_cell_length_a     4.69526
_cell_length_b     7.54389
_cell_length_c     5.56992
_cell_angle_alpha  111.84839
_cell_angle_beta   90.00000
_cell_angle_gamma  108.13132
_cell_volume       172.51951
_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 0.68246 0.36491 0.18128 1.00000
  Li2 Li 0.64685 0.29370 0.64667 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.35315 0.70630 0.35333 1.00000
  Li5 Li 0.31754 0.63509 0.81872 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.83778 0.67555 0.08164 1.00000
  Pd2 Pd 0.83768 0.67537 0.59313 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.16232 0.32463 0.40687 1.00000
  Pd5 Pd 0.16222 0.32445 0.91836 1.00000
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