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LiHo(H4Pd)2

Alexandria ALEX

Alex-ID: agm007744682 · Space group: R-3 (#148)

Basic Information

Formula
LiHo(H4Pd)2
Alex-ID
agm007744682
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
111.93
ų
Cell a
6.5061
Å
Cell b
6.5061
Å
Cell c
6.5061
Å
α angle
42.09
°
β angle
42.09
°
γ angle
42.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo(H4Pd)2
Li
1.00 · 8.3%
Ho
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-0.2255
eV/atom
Corrected total energy
-45.5015
eV
Raw total energy
-45.5015
eV

Electronic Structure

Indirect band gap
0.0148
eV
Direct band gap
0.4741
eV
DOS at Fermi level
0.7437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1090_spg12

Decomposition

HoH4Pd3 LiH2Pd HoH11 HoH3

Computed at

2024-02-09 08:45:11

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: agm007744682).

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 agm007744682
data_agm007744682
_cell_length_a     6.50609
_cell_length_b     6.50609
_cell_length_c     6.50609
_cell_angle_alpha  42.08636
_cell_angle_beta   42.08636
_cell_angle_gamma  42.08636
_cell_volume       111.93120
_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 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  H1 H 0.84794 0.84794 0.84794 1.00000
  H2 H 0.42672 0.05722 0.68413 1.00000
  H3 H 0.15206 0.15206 0.15206 1.00000
  H4 H 0.05722 0.68413 0.42672 1.00000
  H5 H 0.94278 0.31587 0.57328 1.00000
  H6 H 0.68413 0.42672 0.05722 1.00000
  H7 H 0.31587 0.57328 0.94278 1.00000
  H8 H 0.57328 0.94278 0.31587 1.00000
  Pd1 Pd 0.66551 0.66551 0.66551 1.00000
  Pd2 Pd 0.33449 0.33449 0.33449 1.00000
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