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LiTm(AlH3)2

Alexandria ALEX

Alex-ID: agm007454885 · Space group: C2/c (#15)

Basic Information

Formula
LiTm(AlH3)2
Alex-ID
agm007454885
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.61
ų
Cell a
6.0366
Å
Cell b
6.0366
Å
Cell c
5.6446
Å
α angle
77.74
°
β angle
77.74
°
γ angle
99.49
°

Composition

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

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-71.3394
eV
Raw total energy
-71.3394
eV

Electronic Structure

Indirect band gap
0.0482
eV
Direct band gap
0.3311
eV
DOS at Fermi level
1.6781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_417_spg15

Decomposition

Li3AlH6 TmH3 Al AlH3

Computed at

2024-10-22 00:04:54.608374

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: agm007454885).

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 agm007454885
data_agm007454885
_cell_length_a     6.03657
_cell_length_b     6.03657
_cell_length_c     5.64459
_cell_angle_alpha  77.74154
_cell_angle_beta   77.74154
_cell_angle_gamma  99.49421
_cell_volume       191.60725
_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 0.40867 0.59133 0.25000 1.00000
  Li2 Li 0.59133 0.40867 0.75000 1.00000
  Tm1 Tm 0.79154 0.20846 0.25000 1.00000
  Tm2 Tm 0.20846 0.79154 0.75000 1.00000
  Al1 Al 0.03173 0.31780 0.67731 1.00000
  Al2 Al 0.68220 0.96827 0.82269 1.00000
  Al3 Al 0.96827 0.68220 0.32269 1.00000
  Al4 Al 0.31780 0.03173 0.17731 1.00000
  H1 H 0.48448 0.90327 0.37221 1.00000
  H2 H 0.09673 0.51552 0.12779 1.00000
  H3 H 0.51552 0.09673 0.62779 1.00000
  H4 H 0.90327 0.48448 0.87221 1.00000
  H5 H 0.17922 0.11636 0.51565 1.00000
  H6 H 0.88364 0.82078 0.98435 1.00000
  H7 H 0.82078 0.88364 0.48435 1.00000
  H8 H 0.11636 0.17922 0.01565 1.00000
  H9 H 0.49009 0.30566 0.14363 1.00000
  H10 H 0.69434 0.50991 0.35637 1.00000
  H11 H 0.50991 0.69434 0.85637 1.00000
  H12 H 0.30566 0.49009 0.64363 1.00000
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