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LiGd2Pd5

Alexandria ALEX

Alex-ID: agm077721385 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LiGd2Pd5
Alex-ID
agm077721385
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.53
ų
Cell a
5.8131
Å
Cell b
5.8131
Å
Cell c
5.8131
Å
α angle
118.15
°
β angle
118.15
°
γ angle
93.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGd2Pd5
Li
1.00 · 12.5%
Gd
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7942
eV/atom
Corrected total energy
-62.3938
eV
Raw total energy
-62.3938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1337
Total magnetisation
14.0464
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

LiGd2Pd5

Computed at

2025-01-09 17:23:29

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: agm077721385).

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 agm077721385
data_agm077721385
_cell_length_a     5.81310
_cell_length_b     5.81310
_cell_length_c     5.81310
_cell_angle_alpha  118.15433
_cell_angle_beta   118.15433
_cell_angle_gamma  93.22767
_cell_volume       142.53212
_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 0.50000 0.50000 0.00000 1.00000
  Gd1 Gd 0.50000 0.00000 0.50000 1.00000
  Gd2 Gd 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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