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TbNi2H7

Alexandria ALEX

Alex-ID: agm006200921 · Space group: Cm (#8)

Basic Information

Formula
TbNi2H7
Alex-ID
agm006200921
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
77.97
ų
Cell a
4.9124
Å
Cell b
6.3546
Å
Cell c
4.5411
Å
α angle
138.86
°
β angle
57.08
°
γ angle
117.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNi2H7
H
7.00 · 70.0%
Tb
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
-0.2637
eV/atom
Corrected total energy
-41.5152
eV
Raw total energy
-41.5152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2275
eV
DOS at Fermi level
1.5984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_546_spg65

Decomposition

Tb(NiH3)2 H2

Computed at

2023-11-24 14:58:13

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: agm006200921).

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 agm006200921
data_agm006200921
_cell_length_a     4.91235
_cell_length_b     6.35460
_cell_length_c     4.54108
_cell_angle_alpha  138.85691
_cell_angle_beta   57.07976
_cell_angle_gamma  117.35683
_cell_volume       77.96546
_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 0.01676 0.82521 0.33299 1.00000
  H2 H 0.88469 0.82528 0.59902 1.00000
  H3 H 0.45776 0.60980 0.70381 1.00000
  H4 H 0.96857 0.12989 0.31984 1.00000
  H5 H 0.42660 0.85323 0.49479 1.00000
  H6 H 0.51821 0.12858 0.22045 1.00000
  H7 H 0.90970 0.60844 0.79739 1.00000
  Tb1 Tb 0.13938 0.34669 0.98790 1.00000
  Ni1 Ni 0.23505 0.86571 0.94701 1.00000
  Ni2 Ni 0.67568 0.86457 0.06497 1.00000
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