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TbAl2H7

Alexandria ALEX

Alex-ID: agm006208971 · Space group: P-1 (#2)

Basic Information

Formula
TbAl2H7
Alex-ID
agm006208971
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
86.77
ų
Cell a
5.9114
Å
Cell b
6.3532
Å
Cell c
5.6278
Å
α angle
139.51
°
β angle
39.37
°
γ angle
128.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl2H7
H
7.00 · 70.0%
Tb
1.00 · 10.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1873
eV/atom
Formation energy
-0.1597
eV/atom
Corrected total energy
-36.3981
eV
Raw total energy
-36.3981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1024
eV
DOS at Fermi level
0.8501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_313_spg2

Decomposition

AlH3 TbH3 Al

Computed at

2023-12-15 13:37:14

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: agm006208971).

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 agm006208971
data_agm006208971
_cell_length_a     5.91144
_cell_length_b     6.35315
_cell_length_c     5.62783
_cell_angle_alpha  139.50584
_cell_angle_beta   39.37247
_cell_angle_gamma  128.43490
_cell_volume       86.77385
_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
  H1 H 0.87590 0.93199 0.47826 1.00000
  H2 H 0.07091 0.77928 0.51506 1.00000
  H3 H 0.54107 0.37431 0.66751 1.00000
  H4 H 0.99413 0.12162 0.14820 1.00000
  H5 H 0.47343 0.85586 0.49682 1.00000
  H6 H 0.40534 0.33710 0.32608 1.00000
  H7 H 0.95226 0.58989 0.84546 1.00000
  Tb1 Tb 0.97315 0.35580 0.99694 1.00000
  Al1 Al 0.27629 0.94742 0.98973 1.00000
  Al2 Al 0.66992 0.76412 0.00411 1.00000
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