Navigation

HEAS Data Platform · Materials Science Database

Tb2(AlH3)3

Alexandria ALEX

Alex-ID: agm006206178 · Space group: P1 (#1)

Basic Information

Formula
Tb2(AlH3)3
Alex-ID
agm006206178
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
157.68
ų
Cell a
4.3250
Å
Cell b
4.8146
Å
Cell c
8.9618
Å
α angle
111.04
°
β angle
81.39
°
γ angle
115.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(AlH3)3
Tb
2.00 · 14.3%
Al
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
-0.2240
eV/atom
Corrected total energy
-52.7945
eV
Raw total energy
-52.7945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
2.4506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1569_spg1

Decomposition

AlH3 TbH3 Al

Computed at

2024-02-22 00:40:32

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: agm006206178).

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 agm006206178
data_agm006206178
_cell_length_a     4.32496
_cell_length_b     4.81459
_cell_length_c     8.96182
_cell_angle_alpha  111.04234
_cell_angle_beta   81.38542
_cell_angle_gamma  115.13348
_cell_volume       157.67608
_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
  Tb1 Tb 0.67963 0.47856 0.19725 1.00000
  Tb2 Tb 0.34699 0.57973 0.86545 1.00000
  Al1 Al 0.91366 0.73747 0.59435 1.00000
  Al2 Al 0.00554 0.02529 0.07151 1.00000
  Al3 Al 0.01447 0.24498 0.38327 1.00000
  H1 H 0.54530 0.76960 0.66651 1.00000
  H2 H 0.21005 0.11228 0.66046 1.00000
  H3 H 0.34501 0.08957 0.93908 1.00000
  H4 H 0.79672 0.89946 0.43161 1.00000
  H5 H 0.22263 0.51025 0.11264 1.00000
  H6 H 0.89630 0.57304 0.74537 1.00000
  H7 H 0.42754 0.30385 0.39791 1.00000
  H8 H 0.82538 0.59706 0.97657 1.00000
  H9 H 0.77080 0.07887 0.95801 1.00000
Get direct link