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LiH6Pt5

Alexandria ALEX

Alex-ID: agm006564586 · Space group: C2/m (#12)

Basic Information

Formula
LiH6Pt5
Alex-ID
agm006564586
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.85
ų
Cell a
5.0700
Å
Cell b
5.0700
Å
Cell c
5.1251
Å
α angle
82.43
°
β angle
82.43
°
γ angle
115.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH6Pt5
Li
1.00 · 8.3%
H
6.00 · 50.0%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.1056
eV/atom
Corrected total energy
-53.0591
eV
Raw total energy
-53.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_221_spg12

Decomposition

LiH3Pt H3Pt Pt

Computed at

2024-02-28 12:54:43.878689

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: agm006564586).

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 agm006564586
data_agm006564586
_cell_length_a     5.07002
_cell_length_b     5.07002
_cell_length_c     5.12509
_cell_angle_alpha  82.43300
_cell_angle_beta   82.43300
_cell_angle_gamma  115.85691
_cell_volume       114.84822
_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
  H1 H 0.02257 0.66877 0.85066 1.00000
  H2 H 0.33123 0.97743 0.14934 1.00000
  H3 H 0.16045 0.16045 0.58183 1.00000
  H4 H 0.83955 0.83955 0.41817 1.00000
  H5 H 0.66877 0.02257 0.85066 1.00000
  H6 H 0.97743 0.33123 0.14934 1.00000
  Pt1 Pt 0.17560 0.82440 0.50000 1.00000
  Pt2 Pt 0.33993 0.66007 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.66007 0.33993 0.00000 1.00000
  Pt5 Pt 0.82440 0.17560 0.50000 1.00000
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