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LiTa(H3Ru)2

Alexandria ALEX

Alex-ID: agm007463586 · Space group: C2/c (#15)

Basic Information

Formula
LiTa(H3Ru)2
Alex-ID
agm007463586
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
160.49
ų
Cell a
5.9175
Å
Cell b
5.9175
Å
Cell c
4.7217
Å
α angle
82.39
°
β angle
97.61
°
γ angle
82.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTa(H3Ru)2
Li
2.00 · 10.0%
Ta
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.1737
eV/atom
Corrected total energy
-106.9869
eV
Raw total energy
-106.9869
eV

Electronic Structure

Indirect band gap
0.4461
eV
Direct band gap
0.5667
eV
DOS at Fermi level
0.0684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Li2H8Ru LiTaH6 TaHRu3 H2

Computed at

2025-05-27 03:04:00

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: agm007463586).

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 agm007463586
data_agm007463586
_cell_length_a     5.91751
_cell_length_b     5.91751
_cell_length_c     4.72173
_cell_angle_alpha  82.38919
_cell_angle_beta   97.61081
_cell_angle_gamma  82.29110
_cell_volume       160.49263
_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 0.60838 0.60838 0.25000 1.00000
  Li2 Li 0.39162 0.39162 0.75000 1.00000
  Ta1 Ta 0.13678 0.13678 0.25000 1.00000
  Ta2 Ta 0.86322 0.86322 0.75000 1.00000
  H1 H 0.60466 0.89062 0.41577 1.00000
  H2 H 0.89062 0.60466 0.08423 1.00000
  H3 H 0.39534 0.10938 0.58423 1.00000
  H4 H 0.10938 0.39534 0.91577 1.00000
  H5 H 0.67738 0.28268 0.42991 1.00000
  H6 H 0.28268 0.67738 0.07009 1.00000
  H7 H 0.32262 0.71732 0.57009 1.00000
  H8 H 0.71732 0.32262 0.92991 1.00000
  H9 H 0.42916 0.24028 0.13322 1.00000
  H10 H 0.24028 0.42916 0.36678 1.00000
  H11 H 0.57084 0.75972 0.86678 1.00000
  H12 H 0.75972 0.57084 0.63322 1.00000
  Ru1 Ru 0.91895 0.30625 0.68135 1.00000
  Ru2 Ru 0.30625 0.91895 0.81865 1.00000
  Ru3 Ru 0.08105 0.69375 0.31865 1.00000
  Ru4 Ru 0.69375 0.08105 0.18135 1.00000
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