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Li3TaH8

Alexandria ALEX

Alex-ID: agm080772158 · Space group: Imm2 (#44)

Basic Information

Formula
Li3TaH8
Alex-ID
agm080772158
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
90.04
ų
Cell a
3.9678
Å
Cell b
5.5480
Å
Cell c
4.9943
Å
α angle
116.67
°
β angle
90.24
°
γ angle
110.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TaH8
Li
3.00 · 25.0%
Ta
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3654
eV/atom
Corrected total energy
-47.8971
eV
Raw total energy
-47.8971
eV

Electronic Structure

Indirect band gap
2.9648
eV
Direct band gap
3.2436
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_398_spg8

Decomposition

Li3TaH8

Computed at

2025-02-26 21:50:47

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: agm080772158).

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 agm080772158
data_agm080772158
_cell_length_a     3.96777
_cell_length_b     5.54797
_cell_length_c     4.99431
_cell_angle_alpha  116.67189
_cell_angle_beta   90.24037
_cell_angle_gamma  110.83147
_cell_volume       90.03594
_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 0.50252 0.00144 0.49211 1.00000
  Li2 Li 0.75711 0.51434 0.29241 1.00000
  Li3 Li 0.24318 0.48698 0.77842 1.00000
  Ta1 Ta 0.99951 0.99972 0.02914 1.00000
  H1 H 0.35332 0.22932 0.36828 1.00000
  H2 H 0.80562 0.61080 0.71916 1.00000
  H3 H 0.19367 0.38779 0.10574 1.00000
  H4 H 0.12488 0.77175 0.14046 1.00000
  H5 H 0.49891 0.99871 0.90333 1.00000
  H6 H 0.99808 0.99846 0.66391 1.00000
  H7 H 0.64717 0.77146 0.13951 1.00000
  H8 H 0.87603 0.22923 0.36752 1.00000
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