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LiGa3Pd4

Alexandria ALEX

Alex-ID: agm006077832 · Space group: I4/mmm (#139)

Basic Information

Formula
LiGa3Pd4
Alex-ID
agm006077832
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.09
ų
Cell a
4.3348
Å
Cell b
4.3345
Å
Cell c
6.8986
Å
α angle
108.35
°
β angle
108.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa3Pd4
Pd
4.00 · 50.0%
Ga
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.6395
eV/atom
Corrected total energy
-36.8891
eV
Raw total energy
-36.8891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.5808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LiGaPd2 GaPd

Computed at

2023-10-20 01:17:47

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: agm006077832).

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 agm006077832
data_agm006077832
_cell_length_a     4.33482
_cell_length_b     4.33450
_cell_length_c     6.89860
_cell_angle_alpha  108.34785
_cell_angle_beta   108.31137
_cell_angle_gamma  90.00000
_cell_volume       116.09454
_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
  Pd1 Pd 0.37321 0.37298 0.74643 1.00000
  Pd2 Pd 0.62679 0.62702 0.25357 1.00000
  Pd3 Pd 0.12678 0.12710 0.25357 1.00000
  Pd4 Pd 0.87322 0.87290 0.74643 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.74559 0.24560 0.49119 1.00000
  Ga3 Ga 0.25441 0.75440 0.50881 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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