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LiTb(AlH3)2

Alexandria ALEX

Alex-ID: agm007454711 · Space group: C2/c (#15)

Basic Information

Formula
LiTb(AlH3)2
Alex-ID
agm007454711
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.64
ų
Cell a
6.0020
Å
Cell b
6.0020
Å
Cell c
5.7365
Å
α angle
78.02
°
β angle
78.02
°
γ angle
98.68
°

Composition

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

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
-0.2491
eV/atom
Corrected total energy
-71.9324
eV
Raw total energy
-71.9324
eV

Electronic Structure

Indirect band gap
0.0438
eV
Direct band gap
0.1857
eV
DOS at Fermi level
1.2212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Li3AlH6 TbH3 Al AlH3

Computed at

2024-10-22 00:02:50.499950

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: agm007454711).

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 agm007454711
data_agm007454711
_cell_length_a     6.00204
_cell_length_b     6.00204
_cell_length_c     5.73651
_cell_angle_alpha  78.01524
_cell_angle_beta   78.01524
_cell_angle_gamma  98.67646
_cell_volume       193.63814
_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 0.41634 0.58366 0.75000 1.00000
  Li2 Li 0.58366 0.41634 0.25000 1.00000
  Tb1 Tb 0.80630 0.19370 0.75000 1.00000
  Tb2 Tb 0.19370 0.80630 0.25000 1.00000
  Al1 Al 0.03139 0.32409 0.17547 1.00000
  Al2 Al 0.67591 0.96861 0.32453 1.00000
  Al3 Al 0.96861 0.67591 0.82453 1.00000
  Al4 Al 0.32409 0.03139 0.67547 1.00000
  H1 H 0.48187 0.89618 0.87731 1.00000
  H2 H 0.10382 0.51813 0.62269 1.00000
  H3 H 0.51813 0.10382 0.12269 1.00000
  H4 H 0.89618 0.48187 0.37731 1.00000
  H5 H 0.17251 0.13488 0.97788 1.00000
  H6 H 0.86512 0.82749 0.52212 1.00000
  H7 H 0.82749 0.86512 0.02212 1.00000
  H8 H 0.13488 0.17251 0.47788 1.00000
  H9 H 0.49675 0.30432 0.64123 1.00000
  H10 H 0.69568 0.50325 0.85877 1.00000
  H11 H 0.50325 0.69568 0.35877 1.00000
  H12 H 0.30432 0.49675 0.14123 1.00000
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