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Tb2Al2H7

Alexandria ALEX

Alex-ID: agm006338317 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Al2H7
Alex-ID
agm006338317
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.76
ų
Cell a
5.9809
Å
Cell b
5.9809
Å
Cell c
3.5939
Å
α angle
76.10
°
β angle
76.10
°
γ angle
107.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Al2H7
Tb
2.00 · 18.2%
Al
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
-0.3046
eV/atom
Corrected total energy
-42.7840
eV
Raw total energy
-42.7840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

AlH3 TbH3 Al

Computed at

2024-02-24 16:03:52

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: agm006338317).

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 agm006338317
data_agm006338317
_cell_length_a     5.98086
_cell_length_b     5.98086
_cell_length_c     3.59388
_cell_angle_alpha  76.09857
_cell_angle_beta   76.09857
_cell_angle_gamma  107.79988
_cell_volume       111.76347
_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 0.68872 0.31128 0.50000 1.00000
  Tb2 Tb 0.31128 0.68872 0.50000 1.00000
  Al1 Al 0.80852 0.80852 0.77862 1.00000
  Al2 Al 0.19148 0.19148 0.22138 1.00000
  H1 H 0.89139 0.52712 0.81988 1.00000
  H2 H 0.47288 0.10861 0.18012 1.00000
  H3 H 0.10861 0.47288 0.18012 1.00000
  H4 H 0.52712 0.89139 0.81988 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.69054 0.69054 0.36032 1.00000
  H7 H 0.30946 0.30946 0.63968 1.00000
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