Li(H3Pt2)2

Alexandria ALEX

Alex-ID: agm007336375 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Li(H3Pt2)2

Alex-ID

agm007336375

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

208.70

Å³

Cell a

13.1801

Cell b

2.8554

Cell c

5.7884

α angle

73.34

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li(H3Pt2)2

2.00 · 9.1%

12.00 · 54.5%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.0676

eV/atom

Formation energy

-0.1468

eV/atom

Corrected total energy

-94.6379

Raw total energy

-94.6379

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.5589

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_230_spg63

Decomposition

LiH3Pt H3Pt Pt

Computed at

2024-03-15 22:59:33.998158

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: agm007336375).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007336375
data_agm007336375
_cell_length_a     13.18006
_cell_length_b     2.85541
_cell_length_c     5.78838
_cell_angle_alpha  73.33890
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.69679
_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 0.25672 0.27363 0.43301 1.00000
  Li2 Li 0.75672 0.72637 0.56699 1.00000
  H1 H 0.96836 0.54234 0.89779 1.00000
  H2 H 0.46836 0.45766 0.10221 1.00000
  H3 H 0.36897 0.11315 0.76565 1.00000
  H4 H 0.63285 0.95433 0.18369 1.00000
  H5 H 0.86897 0.88685 0.23435 1.00000
  H6 H 0.13285 0.04567 0.81631 1.00000
  H7 H 0.36350 0.79316 0.41239 1.00000
  H8 H 0.65484 0.23323 0.56049 1.00000
  H9 H 0.86350 0.20684 0.58761 1.00000
  H10 H 0.15484 0.76677 0.43951 1.00000
  H11 H 0.24685 0.07968 0.06626 1.00000
  H12 H 0.74685 0.92032 0.93374 1.00000
  Pt1 Pt 0.56494 0.37750 0.32563 1.00000
  Pt2 Pt 0.12128 0.96667 0.13923 1.00000
  Pt3 Pt 0.44545 0.67746 0.65951 1.00000
  Pt4 Pt 0.87623 0.04060 0.89823 1.00000
  Pt5 Pt 0.94545 0.32254 0.34049 1.00000
  Pt6 Pt 0.06494 0.62250 0.67437 1.00000
  Pt7 Pt 0.62128 0.03333 0.86077 1.00000
  Pt8 Pt 0.37623 0.95940 0.10177 1.00000

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