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Li5Ga5Pd2

Alexandria ALEX

Alex-ID: agm005654591 · Space group: C2/m (#12)

Basic Information

Formula
Li5Ga5Pd2
Alex-ID
agm005654591
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.77
ų
Cell a
4.4880
Å
Cell b
4.3916
Å
Cell c
11.3412
Å
α angle
70.26
°
β angle
78.59
°
γ angle
59.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ga5Pd2
Li
5.00 · 41.7%
Ga
5.00 · 41.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.4162
eV/atom
Corrected total energy
-40.0962
eV
Raw total energy
-40.0962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.3407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_83_spg164

Decomposition

LiGa Li2Ga2Pd

Computed at

2023-06-19 02:51:25.380072

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: agm005654591).

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 agm005654591
data_agm005654591
_cell_length_a     4.48801
_cell_length_b     4.39163
_cell_length_c     11.34116
_cell_angle_alpha  70.26340
_cell_angle_beta   78.58787
_cell_angle_gamma  59.27140
_cell_volume       180.77017
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.66464 0.74561 0.92511 1.00000
  Li3 Li 0.33897 0.99868 0.32339 1.00000
  Li4 Li 0.66103 0.00132 0.67661 1.00000
  Li5 Li 0.33536 0.25439 0.07489 1.00000
  Ga1 Ga 0.67003 0.22941 0.43053 1.00000
  Ga2 Ga 0.98954 0.25944 0.76149 1.00000
  Ga3 Ga 0.01046 0.74056 0.23851 1.00000
  Ga4 Ga 0.32997 0.77059 0.56947 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.32306 0.54546 0.80842 1.00000
  Pd2 Pd 0.67694 0.45454 0.19158 1.00000
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