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Tb(Al3H4)2

Alexandria ALEX

Alex-ID: agm006579779 · Space group: R-3m (#166)

Basic Information

Formula
Tb(Al3H4)2
Alex-ID
agm006579779
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.26
ų
Cell a
6.1772
Å
Cell b
6.1772
Å
Cell c
6.1772
Å
α angle
57.03
°
β angle
57.03
°
γ angle
57.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Al3H4)2
Tb
1.00 · 6.7%
Al
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3309
eV/atom
Formation energy
0.0889
eV/atom
Corrected total energy
-51.6896
eV
Raw total energy
-51.6896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

AlH3 TbH3 Al

Computed at

2024-02-29 14:22:58.421853

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: agm006579779).

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 agm006579779
data_agm006579779
_cell_length_a     6.17716
_cell_length_b     6.17716
_cell_length_c     6.17716
_cell_angle_alpha  57.03029
_cell_angle_beta   57.03029
_cell_angle_gamma  57.03029
_cell_volume       155.25711
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.42408 0.42408 0.89788 1.00000
  Al2 Al 0.57592 0.10212 0.57592 1.00000
  Al3 Al 0.10212 0.57592 0.57592 1.00000
  Al4 Al 0.89788 0.42408 0.42408 1.00000
  Al5 Al 0.42408 0.89788 0.42408 1.00000
  Al6 Al 0.57592 0.57592 0.10212 1.00000
  H1 H 0.25290 0.25290 0.85656 1.00000
  H2 H 0.74710 0.14344 0.74710 1.00000
  H3 H 0.14344 0.74710 0.74710 1.00000
  H4 H 0.23073 0.23073 0.23073 1.00000
  H5 H 0.76927 0.76927 0.76927 1.00000
  H6 H 0.85656 0.25290 0.25290 1.00000
  H7 H 0.25290 0.85656 0.25290 1.00000
  H8 H 0.74710 0.74710 0.14344 1.00000
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