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LiTaH6

Alexandria ALEX

Alex-ID: agm076003392 · Space group: Pm (#6)

Basic Information

Formula
LiTaH6
Alex-ID
agm076003392
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
62.86
ų
Cell a
2.9697
Å
Cell b
4.4356
Å
Cell c
6.2011
Å
α angle
65.01
°
β angle
61.40
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTaH6
Li
1.00 · 12.5%
Ta
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.2431
eV/atom
Corrected total energy
-35.1500
eV
Raw total energy
-35.1500
eV

Electronic Structure

Indirect band gap
1.4308
eV
Direct band gap
2.2127
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1102_spg2

Decomposition

LiTaH6

Computed at

2025-06-26 20:38:12

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: agm076003392).

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 agm076003392
data_agm076003392
_cell_length_a     2.96966
_cell_length_b     4.43563
_cell_length_c     6.20111
_cell_angle_alpha  65.00843
_cell_angle_beta   61.40249
_cell_angle_gamma  90.01369
_cell_volume       62.86408
_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 0.22986 0.70870 0.70755 1.00000
  Ta1 Ta 0.14715 0.38166 0.29039 1.00000
  H1 H 0.65130 0.12915 0.28621 1.00000
  H2 H 0.84931 0.69510 0.08824 1.00000
  H3 H 0.48507 0.39926 0.95230 1.00000
  H4 H 0.80232 0.01641 0.63521 1.00000
  H5 H 0.43595 0.44030 0.50171 1.00000
  H6 H 0.14904 0.97942 0.28839 1.00000
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