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LiTa(AlH3)2

Alexandria ALEX

Alex-ID: agm007463550 · Space group: C2/c (#15)

Basic Information

Formula
LiTa(AlH3)2
Alex-ID
agm007463550
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.30
ų
Cell a
5.0073
Å
Cell b
5.0073
Å
Cell c
7.8074
Å
α angle
85.17
°
β angle
85.17
°
γ angle
103.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa(AlH3)2
Li
2.00 · 10.0%
Ta
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.1364
eV/atom
Corrected total energy
-84.1191
eV
Raw total energy
-84.1191
eV

Electronic Structure

Indirect band gap
0.3988
eV
Direct band gap
0.6399
eV
DOS at Fermi level
0.0712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_702_spg15

Decomposition

Li3AlH6 LiTaH6 TaAl3 AlH3

Computed at

2024-02-09 14:04:26

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: agm007463550).

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 agm007463550
data_agm007463550
_cell_length_a     5.00733
_cell_length_b     5.00733
_cell_length_c     7.80737
_cell_angle_alpha  85.16903
_cell_angle_beta   85.16903
_cell_angle_gamma  103.83559
_cell_volume       188.29746
_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 0.39941 0.60059 0.25000 1.00000
  Li2 Li 0.60059 0.39941 0.75000 1.00000
  Ta1 Ta 0.79976 0.20024 0.25000 1.00000
  Ta2 Ta 0.20024 0.79976 0.75000 1.00000
  Al1 Al 0.07712 0.25048 0.92672 1.00000
  Al2 Al 0.74952 0.92288 0.57328 1.00000
  Al3 Al 0.92288 0.74952 0.07328 1.00000
  Al4 Al 0.25048 0.07712 0.42672 1.00000
  H1 H 0.44048 0.97903 0.23369 1.00000
  H2 H 0.02097 0.55952 0.26631 1.00000
  H3 H 0.55952 0.02097 0.76631 1.00000
  H4 H 0.97903 0.44048 0.73369 1.00000
  H5 H 0.15812 0.20915 0.17068 1.00000
  H6 H 0.79085 0.84188 0.32932 1.00000
  H7 H 0.84188 0.79085 0.82932 1.00000
  H8 H 0.20915 0.15812 0.67068 1.00000
  H9 H 0.55593 0.35534 0.39367 1.00000
  H10 H 0.64466 0.44407 0.10633 1.00000
  H11 H 0.44407 0.64466 0.60633 1.00000
  H12 H 0.35534 0.55593 0.89367 1.00000
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