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Li2Ga6Pd

Alexandria ALEX

Alex-ID: agm005752871 · Space group: P6/mmm (#191)

Basic Information

Formula
Li2Ga6Pd
Alex-ID
agm005752871
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
151.06
ų
Cell a
2.9376
Å
Cell b
7.7003
Å
Cell c
7.7003
Å
α angle
60.14
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga6Pd
Li
2.00 · 22.2%
Ga
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.2286
eV/atom
Corrected total energy
-29.2538
eV
Raw total energy
-29.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
2.5849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

LiGa2Pd Li(Ga2Pd)2 Li2Ga7

Computed at

2023-07-12 20:32:36.705402

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: agm005752871).

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 agm005752871
data_agm005752871
_cell_length_a     2.93757
_cell_length_b     7.70034
_cell_length_c     7.70034
_cell_angle_alpha  60.13952
_cell_angle_beta   90.00909
_cell_angle_gamma  90.00908
_cell_volume       151.05931
_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 0.00005 0.33330 0.33330 1.00000
  Li2 Li 0.99995 0.66670 0.66670 1.00000
  Ga1 Ga 0.49850 0.67110 0.99985 1.00000
  Ga2 Ga 0.50150 0.00015 0.32890 1.00000
  Ga3 Ga 0.50150 0.32890 0.00015 1.00000
  Ga4 Ga 0.50000 0.67068 0.32932 1.00000
  Ga5 Ga 0.49850 0.99985 0.67110 1.00000
  Ga6 Ga 0.50000 0.32932 0.67068 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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