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Li6Ga2Pd

Alexandria ALEX

Alex-ID: agm003483940 · Space group: C2/m (#12)

Basic Information

Formula
Li6Ga2Pd
Alex-ID
agm003483940
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.96
ų
Cell a
2.7901
Å
Cell b
7.9235
Å
Cell c
7.9235
Å
α angle
99.33
°
β angle
72.03
°
γ angle
72.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ga2Pd
Li
6.00 · 66.7%
Ga
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.2438
eV/atom
Corrected total energy
-24.9282
eV
Raw total energy
-24.9282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
2.9620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1392_spg12

Decomposition

Li4Ga Li2GaPd

Computed at

2022-02-28 11:07:52.587883

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: agm003483940).

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 agm003483940
data_agm003483940
_cell_length_a     2.79013
_cell_length_b     7.92348
_cell_length_c     7.92348
_cell_angle_alpha  99.33406
_cell_angle_beta   72.03430
_cell_angle_gamma  72.03430
_cell_volume       151.95870
_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 0.11682 0.98593 0.31217 1.00000
  Li2 Li 0.88318 0.01407 0.68782 1.00000
  Li3 Li 0.88318 0.68782 0.01407 1.00000
  Li4 Li 0.50000 0.38268 0.61732 1.00000
  Li5 Li 0.50000 0.61732 0.38268 1.00000
  Li6 Li 0.11682 0.31217 0.98593 1.00000
  Ga1 Ga 0.37149 0.28611 0.28611 1.00000
  Ga2 Ga 0.62851 0.71389 0.71389 1.00000
  Pd1 Pd 1.00000 0.00000 0.00000 1.00000
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