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Li2H7Pt

Alexandria ALEX

Alex-ID: agm007299443 · Space group: C2/c (#15)

Basic Information

Formula
Li2H7Pt
Alex-ID
agm007299443
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
168.67
ų
Cell a
5.9329
Å
Cell b
5.9329
Å
Cell c
8.0617
Å
α angle
56.68
°
β angle
56.68
°
γ angle
48.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H7Pt
Li
4.00 · 20.0%
H
14.00 · 70.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2593
eV/atom
Formation energy
-0.1475
eV/atom
Corrected total energy
-68.1367
eV
Raw total energy
-68.1367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1238
eV
DOS at Fermi level
3.1585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_300_spg15

Decomposition

Li2H6Pt H2

Computed at

2024-02-09 06:30:38

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: agm007299443).

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 agm007299443
data_agm007299443
_cell_length_a     5.93294
_cell_length_b     5.93294
_cell_length_c     8.06169
_cell_angle_alpha  56.67850
_cell_angle_beta   56.67850
_cell_angle_gamma  48.07631
_cell_volume       168.66937
_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 0.30485 0.90779 0.97887 1.00000
  Li2 Li 0.90779 0.30485 0.47887 1.00000
  Li3 Li 0.09221 0.69515 0.52113 1.00000
  Li4 Li 0.69515 0.09221 0.02113 1.00000
  H1 H 0.65670 0.15009 0.51171 1.00000
  H2 H 0.15009 0.65670 0.01171 1.00000
  H3 H 0.19908 0.47180 0.79817 1.00000
  H4 H 0.91562 0.86927 0.27191 1.00000
  H5 H 0.41307 0.58693 0.25000 1.00000
  H6 H 0.47180 0.19908 0.29817 1.00000
  H7 H 0.13073 0.08438 0.22809 1.00000
  H8 H 0.86927 0.91562 0.77191 1.00000
  H9 H 0.52820 0.80092 0.70183 1.00000
  H10 H 0.58693 0.41307 0.75000 1.00000
  H11 H 0.08438 0.13073 0.72809 1.00000
  H12 H 0.80092 0.52820 0.20183 1.00000
  H13 H 0.84991 0.34330 0.98829 1.00000
  H14 H 0.34330 0.84991 0.48829 1.00000
  Pt1 Pt 0.74775 0.25225 0.25000 1.00000
  Pt2 Pt 0.25225 0.74775 0.75000 1.00000
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