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Li3H7Pt

Alexandria ALEX

Alex-ID: agm006459458 · Space group: Cm (#8)

Basic Information

Formula
Li3H7Pt
Alex-ID
agm006459458
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
84.80
ų
Cell a
4.9444
Å
Cell b
4.9444
Å
Cell c
4.7782
Å
α angle
63.94
°
β angle
63.94
°
γ angle
99.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3H7Pt
Li
3.00 · 27.3%
H
7.00 · 63.6%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2360
eV/atom
Formation energy
-0.2210
eV/atom
Corrected total energy
-36.9386
eV
Raw total energy
-36.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1085
eV
DOS at Fermi level
0.5967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_7_spg8

Decomposition

LiH Li2H6Pt

Computed at

2024-10-14 13:20:11.143074

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: agm006459458).

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 agm006459458
data_agm006459458
_cell_length_a     4.94444
_cell_length_b     4.94444
_cell_length_c     4.77821
_cell_angle_alpha  63.94013
_cell_angle_beta   63.94013
_cell_angle_gamma  99.17565
_cell_volume       84.80463
_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 0.31958 0.75607 0.51031 1.00000
  Li2 Li 0.57023 0.57023 0.97108 1.00000
  Li3 Li 0.75607 0.31958 0.51031 1.00000
  H1 H 0.82265 0.82265 0.40268 1.00000
  H2 H 0.36494 0.87389 0.95589 1.00000
  H3 H 0.92974 0.64417 0.97034 1.00000
  H4 H 0.87389 0.36494 0.95589 1.00000
  H5 H 0.34113 0.34113 0.85604 1.00000
  H6 H 0.64417 0.92974 0.97034 1.00000
  H7 H 0.22194 0.22194 0.46563 1.00000
  Pt1 Pt 0.03066 0.03066 0.93150 1.00000
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