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LiHo4Pt3

Alexandria ALEX

Alex-ID: agm006076367 · Space group: I4/mmm (#139)

Basic Information

Formula
LiHo4Pt3
Alex-ID
agm006076367
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.48
ų
Cell a
4.9668
Å
Cell b
4.9668
Å
Cell c
7.7869
Å
α angle
108.60
°
β angle
108.59
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo4Pt3
Ho
4.00 · 50.0%
Pt
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.9851
eV/atom
Corrected total energy
-46.3731
eV
Raw total energy
-46.3731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ho5Pt3 LiHoPt HoPt

Computed at

2023-10-20 01:30:52

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: agm006076367).

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 agm006076367
data_agm006076367
_cell_length_a     4.96684
_cell_length_b     4.96684
_cell_length_c     7.78690
_cell_angle_alpha  108.60287
_cell_angle_beta   108.59494
_cell_angle_gamma  89.91083
_cell_volume       171.48186
_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 0.37277 0.37265 0.74563 1.00000
  Ho2 Ho 0.62723 0.62735 0.25437 1.00000
  Ho3 Ho 0.12728 0.12728 0.25437 1.00000
  Ho4 Ho 0.87272 0.87272 0.74563 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.72925 0.22938 0.45856 1.00000
  Pt3 Pt 0.27075 0.77062 0.54144 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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