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LiH3Pt

Alexandria ALEX

Alex-ID: agm003705141 · Space group: C2/c (#15)

Basic Information

Formula
LiH3Pt
Alex-ID
agm003705141
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
185.59
ų
Cell a
4.9041
Å
Cell b
6.5361
Å
Cell c
6.5361
Å
α angle
68.37
°
β angle
75.48
°
γ angle
75.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH3Pt
Li
4.00 · 20.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.2637
eV/atom
Corrected total energy
-76.1579
eV
Raw total energy
-76.1579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0829
eV
DOS at Fermi level
3.5474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1447_spg15

Decomposition

LiH3Pt

Computed at

2022-04-15 23:14:49.593547

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: agm003705141).

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 agm003705141
data_agm003705141
_cell_length_a     4.90406
_cell_length_b     6.53610
_cell_length_c     6.53610
_cell_angle_alpha  68.37025
_cell_angle_beta   75.47506
_cell_angle_gamma  75.47506
_cell_volume       185.58575
_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 0.25000 0.97096 0.02904 1.00000
  Li2 Li 0.75000 0.02904 0.97096 1.00000
  Li3 Li 0.25000 0.35859 0.64141 1.00000
  Li4 Li 0.75000 0.64141 0.35859 1.00000
  H1 H 0.59836 0.63854 0.98509 1.00000
  H2 H 0.90164 0.01491 0.36146 1.00000
  H3 H 0.40164 0.36146 0.01491 1.00000
  H4 H 0.09836 0.98509 0.63854 1.00000
  H5 H 0.94650 0.27775 0.93780 1.00000
  H6 H 0.55350 0.06220 0.72225 1.00000
  H7 H 0.05350 0.72225 0.06220 1.00000
  H8 H 0.44650 0.93780 0.27775 1.00000
  H9 H 0.42840 0.63636 0.64732 1.00000
  H10 H 0.07160 0.35268 0.36364 1.00000
  H11 H 0.57160 0.36364 0.35268 1.00000
  H12 H 0.92840 0.64732 0.63636 1.00000
  Pt1 Pt 0.68353 0.46257 0.80791 1.00000
  Pt2 Pt 0.81647 0.19209 0.53743 1.00000
  Pt3 Pt 0.31647 0.53743 0.19209 1.00000
  Pt4 Pt 0.18353 0.80791 0.46257 1.00000
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