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Li2Ga8Pd3

Alexandria ALEX

Alex-ID: agm003355720 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ga8Pd3
Alex-ID
agm003355720
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.61
ų
Cell a
5.3088
Å
Cell b
7.2427
Å
Cell c
6.7235
Å
α angle
122.59
°
β angle
96.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga8Pd3
Li
2.00 · 15.4%
Ga
8.00 · 61.5%
Pd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.3303
eV/atom
Corrected total energy
-47.9347
eV
Raw total energy
-47.9347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
3.4068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_140_spg12

Decomposition

Li(Ga2Pd)2 Ga7Pd3 Li2Ga7

Computed at

2022-02-03 07:27:08.170344

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: agm003355720).

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 agm003355720
data_agm003355720
_cell_length_a     5.30877
_cell_length_b     7.24268
_cell_length_c     6.72353
_cell_angle_alpha  122.58886
_cell_angle_beta   96.86405
_cell_angle_gamma  90.00000
_cell_volume       215.61359
_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 0.30488 0.19837 0.39675 1.00000
  Li2 Li 0.69512 0.80163 0.60325 1.00000
  Ga1 Ga 0.89919 0.60533 0.21066 1.00000
  Ga2 Ga 0.10081 0.39467 0.78934 1.00000
  Ga3 Ga 0.82742 0.18166 0.36331 1.00000
  Ga4 Ga 0.17258 0.81834 0.63669 1.00000
  Ga5 Ga 0.56758 0.56836 0.75933 1.00000
  Ga6 Ga 0.56758 0.19096 0.75933 1.00000
  Ga7 Ga 0.43242 0.80904 0.24067 1.00000
  Ga8 Ga 0.43242 0.43164 0.24067 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.19684 0.00000 1.00000
  Pd3 Pd 1.00000 0.80316 1.00000 1.00000
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