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Li2AlH6Pt

Alexandria ALEX

Alex-ID: agm007446376 · Space group: C2/m (#12)

Basic Information

Formula
Li2AlH6Pt
Alex-ID
agm007446376
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.33
ų
Cell a
4.5471
Å
Cell b
4.5717
Å
Cell c
6.6108
Å
α angle
125.40
°
β angle
77.54
°
γ angle
118.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlH6Pt
Li
2.00 · 20.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2198
eV/atom
Formation energy
-0.2264
eV/atom
Corrected total energy
-35.3632
eV
Raw total energy
-35.3632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2364_spg12

Decomposition

Al3Pt2 Li3AlH6 Li2H6Pt AlH9

Computed at

2024-02-08 01:58:05

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: agm007446376).

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 agm007446376
data_agm007446376
_cell_length_a     4.54710
_cell_length_b     4.57169
_cell_length_c     6.61076
_cell_angle_alpha  125.39584
_cell_angle_beta   77.54141
_cell_angle_gamma  118.27252
_cell_volume       98.33034
_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 0.31871 0.01134 0.33434 1.00000
  Li2 Li 0.68129 0.98866 0.66566 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20726 0.80426 0.01306 1.00000
  H2 H 0.30056 0.51524 0.29698 1.00000
  H3 H 0.79274 0.19574 0.98694 1.00000
  H4 H 0.78252 0.99804 0.29808 1.00000
  H5 H 0.69944 0.48476 0.70302 1.00000
  H6 H 0.21748 0.00196 0.70192 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
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