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Li4H6Pt

Alexandria ALEX

Alex-ID: agm076135840 · Space group: P1 (#1)

Basic Information

Formula
Li4H6Pt
Alex-ID
agm076135840
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.24
ų
Cell a
5.1883
Å
Cell b
5.0722
Å
Cell c
5.4277
Å
α angle
106.72
°
β angle
111.85
°
γ angle
107.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4H6Pt
Li
4.00 · 36.4%
H
6.00 · 54.5%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.3535
eV/atom
Corrected total energy
-37.0702
eV
Raw total energy
-37.0702
eV

Electronic Structure

Indirect band gap
1.1969
eV
Direct band gap
1.4365
eV
DOS at Fermi level
-0.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_528_spg8

Decomposition

Li2H4Pt LiH

Computed at

2025-05-29 04:08:42

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: agm076135840).

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 agm076135840
data_agm076135840
_cell_length_a     5.18829
_cell_length_b     5.07216
_cell_length_c     5.42768
_cell_angle_alpha  106.71824
_cell_angle_beta   111.85182
_cell_angle_gamma  107.15252
_cell_volume       113.24312
_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 0.39495 0.07729 0.07297 1.00000
  Li2 Li 0.73468 0.66487 0.98976 1.00000
  Li3 Li 0.22121 0.49295 0.42926 1.00000
  Li4 Li 0.83076 0.06623 0.61193 1.00000
  H1 H 0.10444 0.69271 0.98331 1.00000
  H2 H 0.55838 0.30467 0.50713 1.00000
  H3 H 0.02548 0.65567 0.81444 1.00000
  H4 H 0.30264 0.31594 0.84717 1.00000
  H5 H 0.55666 0.93335 0.77874 1.00000
  H6 H 0.96568 0.74196 0.41339 1.00000
  Pt1 Pt 0.30513 0.05438 0.55190 1.00000
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