Li2(H3Pt)3

Alexandria ALEX

Alex-ID: agm006345754 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2(H3Pt)3

Alex-ID

agm006345754

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

236.72

Å³

Cell a

4.6400

Cell b

7.5301

Cell c

7.7543

α angle

67.01

β angle

74.87

γ angle

74.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2(H3Pt)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0464

eV/atom

Formation energy

-0.2694

eV/atom

Corrected total energy

-110.0425

Raw total energy

-110.0425

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0072

DOS at Fermi level

4.0138

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_161_spg15

Decomposition

LiH3Pt H3Pt

Computed at

2025-04-28 18:43:18

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: agm006345754).

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 agm006345754
data_agm006345754
_cell_length_a     4.64002
_cell_length_b     7.53010
_cell_length_c     7.75427
_cell_angle_alpha  67.00506
_cell_angle_beta   74.87057
_cell_angle_gamma  74.68483
_cell_volume       236.71639
_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 0.45758 0.96441 0.75840 1.00000
  Li2 Li 0.54242 0.03559 0.24160 1.00000
  Li3 Li 0.09372 0.59228 0.74548 1.00000
  Li4 Li 0.90628 0.40772 0.25452 1.00000
  H1 H 0.57268 0.55125 0.75058 1.00000
  H2 H 0.42732 0.44875 0.24942 1.00000
  H3 H 0.99851 0.91599 0.74444 1.00000
  H4 H 0.00149 0.08401 0.25556 1.00000
  H5 H 0.34116 0.29264 0.01437 1.00000
  H6 H 0.65884 0.70736 0.98563 1.00000
  H7 H 0.65777 0.19335 0.51429 1.00000
  H8 H 0.34223 0.80665 0.48571 1.00000
  H9 H 0.21814 0.26392 0.75595 1.00000
  H10 H 0.78186 0.73608 0.24405 1.00000
  H11 H 0.23919 0.93557 0.03059 1.00000
  H12 H 0.76081 0.06443 0.96941 1.00000
  H13 H 0.10415 0.60069 0.46980 1.00000
  H14 H 0.89585 0.39931 0.53020 1.00000
  H15 H 0.22281 0.16177 0.48209 1.00000
  H16 H 0.77719 0.83823 0.51791 1.00000
  H17 H 0.87822 0.40649 0.98764 1.00000
  H18 H 0.12178 0.59351 0.01236 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.31567 0.36617 0.50120 1.00000
  Pt4 Pt 0.68433 0.63383 0.49880 1.00000
  Pt5 Pt 0.07225 0.17065 0.00396 1.00000
  Pt6 Pt 0.92775 0.82935 0.99604 1.00000

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