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Li2Ho3Pd7

Alexandria ALEX

Alex-ID: agm024390043 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ho3Pd7
Alex-ID
agm024390043
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.92
ų
Cell a
8.8906
Å
Cell b
8.8906
Å
Cell c
8.8906
Å
α angle
35.70
°
β angle
35.70
°
γ angle
35.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho3Pd7
Li
2.00 · 16.7%
Ho
3.00 · 25.0%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.7027
eV/atom
Corrected total energy
-62.3455
eV
Raw total energy
-62.3455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

LiHo2Pd5 Li2Pd Ho3Pd4

Computed at

2025-05-16 20:37:40

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: agm024390043).

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 agm024390043
data_agm024390043
_cell_length_a     8.89062
_cell_length_b     8.89062
_cell_length_c     8.89062
_cell_angle_alpha  35.70005
_cell_angle_beta   35.70005
_cell_angle_gamma  35.70005
_cell_volume       213.92339
_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 0.33501 0.33501 0.33501 1.00000
  Li2 Li 0.66499 0.66499 0.66499 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.13914 0.13914 0.13914 1.00000
  Ho3 Ho 0.86086 0.86086 0.86086 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.07524 0.58224 0.58224 1.00000
  Pd3 Pd 0.58224 0.58224 0.07524 1.00000
  Pd4 Pd 0.58224 0.07524 0.58224 1.00000
  Pd5 Pd 0.92476 0.41776 0.41776 1.00000
  Pd6 Pd 0.41776 0.92476 0.41776 1.00000
  Pd7 Pd 0.41776 0.41776 0.92476 1.00000
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