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LiHoPt

Alexandria ALEX

Alex-ID: agm003601320 · Space group: C2/m (#12)

Basic Information

Formula
LiHoPt
Alex-ID
agm003601320
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.98
ų
Cell a
3.8602
Å
Cell b
5.4238
Å
Cell c
7.3831
Å
α angle
62.06
°
β angle
89.98
°
γ angle
69.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHoPt
Li
2.00 · 33.3%
Ho
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.7979
eV/atom
Corrected total energy
-29.9484
eV
Raw total energy
-29.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
2.9171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

LiHoPt

Computed at

2022-03-07 10:26:35.335696

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: agm003601320).

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 agm003601320
data_agm003601320
_cell_length_a     3.86017
_cell_length_b     5.42376
_cell_length_c     7.38306
_cell_angle_alpha  62.05626
_cell_angle_beta   89.98328
_cell_angle_gamma  69.13693
_cell_volume       124.97548
_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 0.53445 0.47284 0.95267 1.00000
  Li2 Li 0.91105 0.71878 0.08772 1.00000
  Ho1 Ho 0.15168 0.23865 0.68382 1.00000
  Ho2 Ho 0.29380 0.95297 0.35654 1.00000
  Pt1 Pt 0.87595 0.79036 0.69389 1.00000
  Pt2 Pt 0.56954 0.40126 0.34647 1.00000
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