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Tb6TiH8

Alexandria ALEX

Alex-ID: agm072390853 · Space group: R-3 (#148)

Basic Information

Formula
Tb6TiH8
Alex-ID
agm072390853
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
235.04
ų
Cell a
6.2969
Å
Cell b
6.2969
Å
Cell c
6.2969
Å
α angle
100.60
°
β angle
100.60
°
γ angle
100.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6TiH8
Tb
6.00 · 40.0%
Ti
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.4847
eV/atom
Corrected total energy
-68.8766
eV
Raw total energy
-68.8766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
3.9591
Total magnetisation
2.0434
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Tb Ti TbH2

Computed at

2024-10-06 10:32:52.654836

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: agm072390853).

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 agm072390853
data_agm072390853
_cell_length_a     6.29691
_cell_length_b     6.29691
_cell_length_c     6.29691
_cell_angle_alpha  100.59559
_cell_angle_beta   100.59559
_cell_angle_gamma  100.59559
_cell_volume       235.03542
_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 0.44143 0.86009 0.71717 1.00000
  Tb2 Tb 0.86009 0.71717 0.44143 1.00000
  Tb3 Tb 0.71717 0.44143 0.86009 1.00000
  Tb4 Tb 0.55857 0.13991 0.28283 1.00000
  Tb5 Tb 0.13991 0.28283 0.55857 1.00000
  Tb6 Tb 0.28283 0.55857 0.13991 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77136 0.77136 0.77136 1.00000
  H2 H 0.22864 0.22864 0.22864 1.00000
  H3 H 0.81907 0.39569 0.53444 1.00000
  H4 H 0.39569 0.53444 0.81907 1.00000
  H5 H 0.53444 0.81907 0.39569 1.00000
  H6 H 0.18093 0.60431 0.46556 1.00000
  H7 H 0.60431 0.46556 0.18093 1.00000
  H8 H 0.46556 0.18093 0.60431 1.00000
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