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Li3HoPt2

Alexandria ALEX

Alex-ID: agm072018772 · Space group: P6/mmm (#191)

Basic Information

Formula
Li3HoPt2
Alex-ID
agm072018772
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
101.69
ų
Cell a
5.1862
Å
Cell b
5.1862
Å
Cell c
4.3656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HoPt2
Li
3.00 · 50.0%
Ho
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.6369
eV/atom
Corrected total energy
-26.3174
eV
Raw total energy
-26.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_237_spg164

Decomposition

LiHoPt Li2Pt

Computed at

2024-09-13 13:48:54.778284

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: agm072018772).

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 agm072018772
data_agm072018772
_cell_length_a     5.18617
_cell_length_b     5.18617
_cell_length_c     4.36560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       101.68763
_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
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66667 0.33333 0.00000 1.00000
  Pt2 Pt 0.33333 0.66667 0.00000 1.00000
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