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LiTi(H3Pt)2

Alexandria ALEX

Alex-ID: agm007462972 · Space group: C2/c (#15)

Basic Information

Formula
LiTi(H3Pt)2
Alex-ID
agm007462972
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
164.98
ų
Cell a
5.6053
Å
Cell b
5.6053
Å
Cell c
5.5984
Å
α angle
78.71
°
β angle
101.29
°
γ angle
79.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi(H3Pt)2
Li
2.00 · 10.0%
Ti
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.3100
eV/atom
Corrected total energy
-89.0471
eV
Raw total energy
-89.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Li2H6Pt TiPt3 TiH2 H2

Computed at

2025-05-27 18:58:58

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: agm007462972).

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 agm007462972
data_agm007462972
_cell_length_a     5.60526
_cell_length_b     5.60526
_cell_length_c     5.59838
_cell_angle_alpha  78.71339
_cell_angle_beta   101.28661
_cell_angle_gamma  79.96957
_cell_volume       164.97728
_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 0.58034 0.58034 0.25000 1.00000
  Li2 Li 0.41966 0.41966 0.75000 1.00000
  Ti1 Ti 0.16314 0.16314 0.25000 1.00000
  Ti2 Ti 0.83686 0.83686 0.75000 1.00000
  H1 H 0.50279 0.90950 0.36125 1.00000
  H2 H 0.90950 0.50279 0.13875 1.00000
  H3 H 0.49721 0.09050 0.63875 1.00000
  H4 H 0.09050 0.49721 0.86125 1.00000
  H5 H 0.81284 0.16822 0.47421 1.00000
  H6 H 0.16822 0.81284 0.02579 1.00000
  H7 H 0.18716 0.83178 0.52579 1.00000
  H8 H 0.83178 0.18716 0.97421 1.00000
  H9 H 0.43093 0.31101 0.11573 1.00000
  H10 H 0.31101 0.43093 0.38427 1.00000
  H11 H 0.56907 0.68899 0.88427 1.00000
  H12 H 0.68899 0.56907 0.61573 1.00000
  Pt1 Pt 0.93952 0.32809 0.69316 1.00000
  Pt2 Pt 0.32809 0.93952 0.80684 1.00000
  Pt3 Pt 0.06048 0.67191 0.30684 1.00000
  Pt4 Pt 0.67191 0.06048 0.19316 1.00000
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