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Li2H3Pt2

Alexandria ALEX

Alex-ID: agm003307705 · Space group: P2_1/c (#14)

Basic Information

Formula
Li2H3Pt2
Alex-ID
agm003307705
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
131.20
ų
Cell a
5.5906
Å
Cell b
5.0165
Å
Cell c
5.3007
Å
α angle
90.00
°
β angle
61.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H3Pt2
Li
4.00 · 28.6%
H
6.00 · 42.9%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.4063
eV/atom
Corrected total energy
-57.1344
eV
Raw total energy
-57.1344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_274_spg14

Decomposition

Li2H4Pt LiPt3 LiPt

Computed at

2022-02-03 15:53:53.565259

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: agm003307705).

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 agm003307705
data_agm003307705
_cell_length_a     5.59055
_cell_length_b     5.01654
_cell_length_c     5.30073
_cell_angle_alpha  90.00000
_cell_angle_beta   61.95082
_cell_angle_gamma  90.00000
_cell_volume       131.19920
_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 0.88968 0.66041 0.83844 1.00000
  Li2 Li 0.38968 0.83959 0.83844 1.00000
  Li3 Li 0.61032 0.16041 0.16156 1.00000
  Li4 Li 0.11032 0.33959 0.16156 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.76714 0.06346 0.72273 1.00000
  H4 H 0.73286 0.56346 0.27727 1.00000
  H5 H 0.26714 0.43654 0.72273 1.00000
  H6 H 0.23286 0.93654 0.27727 1.00000
  Pt1 Pt 0.60773 0.33582 0.65839 1.00000
  Pt2 Pt 0.89227 0.83582 0.34161 1.00000
  Pt3 Pt 0.10773 0.16418 0.65839 1.00000
  Pt4 Pt 0.39227 0.66418 0.34161 1.00000
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