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Li3HoPd3

Alexandria ALEX

Alex-ID: agm005402870 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Li3HoPd3
Alex-ID
agm005402870
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
258.75
ų
Cell a
6.3722
Å
Cell b
6.3722
Å
Cell c
6.3722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HoPd3
Ho
2.00 · 14.3%
Pd
6.00 · 42.9%
Li
6.00 · 42.9%

Energy & Stability

Energy above hull
0.6331
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-51.2467
eV
Raw total energy
-51.2467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
7.3500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

LiHo2Pd5 Li2Pd Ho3Pd4

Computed at

2022-10-04 19:40:28

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: agm005402870).

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 agm005402870
data_agm005402870
_cell_length_a     6.37224
_cell_length_b     6.37224
_cell_length_c     6.37224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.74794
_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
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.25000 1.00000
  Pd3 Pd 0.50000 0.75000 0.00000 1.00000
  Pd4 Pd 0.75000 0.00000 0.50000 1.00000
  Pd5 Pd 0.00000 0.50000 0.75000 1.00000
  Pd6 Pd 0.50000 0.25000 0.00000 1.00000
  Li1 Li 0.00000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.75000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.75000 1.00000
  Li4 Li 0.75000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.25000 1.00000
  Li6 Li 0.25000 0.50000 0.00000 1.00000
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