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Li2Ga5CuPd2

Alexandria ALEX

Alex-ID: agm005138930 · Space group: P4/mbm (#127)

Basic Information

Formula
Li2Ga5CuPd2
Alex-ID
agm005138930
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
322.83
ų
Cell a
4.0571
Å
Cell b
8.9203
Å
Cell c
8.9203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga5CuPd2
Li
4.00 · 20.0%
Ga
10.00 · 50.0%
Cu
2.00 · 10.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.3306
eV/atom
Corrected total energy
-73.6516
eV
Raw total energy
-73.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiGa2Pd Li(Ga2Pd)2 Li(GaCu)6

Computed at

2022-07-14 21:08:54.456410

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: agm005138930).

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 agm005138930
data_agm005138930
_cell_length_a     4.05711
_cell_length_b     8.92028
_cell_length_c     8.92028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.82967
_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 0.67471 0.17471 1.00000
  Li2 Li 0.00000 0.32529 0.82529 1.00000
  Li3 Li 0.00000 0.17471 0.32529 1.00000
  Li4 Li 0.00000 0.82529 0.67471 1.00000
  Ga1 Ga 0.50000 0.19344 0.07561 1.00000
  Ga2 Ga 0.50000 0.80656 0.92439 1.00000
  Ga3 Ga 0.50000 0.07561 0.80656 1.00000
  Ga4 Ga 0.50000 0.69344 0.42439 1.00000
  Ga5 Ga 0.50000 0.92439 0.19344 1.00000
  Ga6 Ga 0.50000 0.30656 0.57561 1.00000
  Ga7 Ga 0.50000 0.57561 0.69344 1.00000
  Ga8 Ga 0.50000 0.42439 0.30656 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.12116 0.62116 1.00000
  Pd2 Pd 0.00000 0.87884 0.37884 1.00000
  Pd3 Pd 0.00000 0.62116 0.87884 1.00000
  Pd4 Pd 0.00000 0.37884 0.12116 1.00000
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