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LiHo2MgPd4

Alexandria ALEX

Alex-ID: agm004805259 · Space group: R-3m (#166)

Basic Information

Formula
LiHo2MgPd4
Alex-ID
agm004805259
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.01
ų
Cell a
4.7288
Å
Cell b
4.7288
Å
Cell c
8.1647
Å
α angle
73.17
°
β angle
73.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo2MgPd4
Li
1.00 · 12.5%
Ho
2.00 · 25.0%
Mg
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.7633
eV/atom
Corrected total energy
-39.5430
eV
Raw total energy
-39.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Ho3Pd4 Li2Pd HoPd MgPd

Computed at

2022-07-16 22:53:31.455591

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: agm004805259).

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 agm004805259
data_agm004805259
_cell_length_a     4.72878
_cell_length_b     4.72878
_cell_length_c     8.16466
_cell_angle_alpha  73.16668
_cell_angle_beta   73.16668
_cell_angle_gamma  60.00000
_cell_volume       149.01111
_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 0.50000 1.00000
  Ho1 Ho 0.75184 0.75184 0.74447 1.00000
  Ho2 Ho 0.24816 0.24816 0.25553 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.37420 0.37420 0.87741 1.00000
  Pd2 Pd 0.87610 0.87610 0.37171 1.00000
  Pd3 Pd 0.12390 0.12390 0.62829 1.00000
  Pd4 Pd 0.62580 0.62580 0.12259 1.00000
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