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Li2(HPt)5

Alexandria ALEX

Alex-ID: agm006367997 · Space group: C2/m (#12)

Basic Information

Formula
Li2(HPt)5
Alex-ID
agm006367997
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.15
ų
Cell a
5.2391
Å
Cell b
5.2391
Å
Cell c
8.7429
Å
α angle
86.17
°
β angle
86.17
°
γ angle
30.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(HPt)5
Li
2.00 · 16.7%
H
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.2072
eV/atom
Corrected total energy
-52.9526
eV
Raw total energy
-52.9526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_67_spg12

Decomposition

LiH3Pt LiPt3 Pt

Computed at

2024-02-24 14:06:07

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: agm006367997).

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 agm006367997
data_agm006367997
_cell_length_a     5.23905
_cell_length_b     5.23905
_cell_length_c     8.74288
_cell_angle_alpha  86.16958
_cell_angle_beta   86.16958
_cell_angle_gamma  30.95767
_cell_volume       123.14568
_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 0.93812 0.93812 0.28647 1.00000
  Li2 Li 0.06188 0.06188 0.71353 1.00000
  H1 H 0.06477 0.06477 0.10660 1.00000
  H2 H 0.73939 0.73939 0.27555 1.00000
  H3 H 0.26061 0.26061 0.72445 1.00000
  H4 H 0.93523 0.93523 0.89340 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.63375 0.63375 0.45000 1.00000
  Pt3 Pt 0.75945 0.75945 0.85958 1.00000
  Pt4 Pt 0.24055 0.24055 0.14042 1.00000
  Pt5 Pt 0.36625 0.36625 0.55000 1.00000
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