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TbNiH6

Alexandria ALEX

Alex-ID: agm076183263 · Space group: F-43m (#216)

Basic Information

Formula
TbNiH6
Alex-ID
agm076183263
Elements
3
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
72.86
ų
Cell a
4.6897
Å
Cell b
4.6879
Å
Cell c
4.6880
Å
α angle
60.02
°
β angle
60.00
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNiH6
Tb
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.3657
eV/atom
Corrected total energy
-32.7805
eV
Raw total energy
-32.7805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

TbH3 Tb(NiH3)2 H2

Computed at

2025-06-26 10:21:30

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: agm076183263).

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 agm076183263
data_agm076183263
_cell_length_a     4.68967
_cell_length_b     4.68789
_cell_length_c     4.68799
_cell_angle_alpha  60.01546
_cell_angle_beta   59.99687
_cell_angle_gamma  59.96052
_cell_volume       72.86220
_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 0.81248 0.68734 0.81261 1.00000
  Ni1 Ni 0.56243 0.43757 0.56241 1.00000
  H1 H 0.32700 0.67226 0.32701 1.00000
  H2 H 0.32728 0.20205 0.79813 1.00000
  H3 H 0.79898 0.20180 0.32710 1.00000
  H4 H 0.79701 0.67363 0.32718 1.00000
  H5 H 0.79810 0.20210 0.79764 1.00000
  H6 H 0.32673 0.67326 0.79792 1.00000
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