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TbNb(H3Ru)2

Alexandria ALEX

Alex-ID: agm007708697 · Space group: C2/c (#15)

Basic Information

Formula
TbNb(H3Ru)2
Alex-ID
agm007708697
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
184.53
ų
Cell a
6.6296
Å
Cell b
6.6296
Å
Cell c
4.4626
Å
α angle
90.23
°
β angle
89.77
°
γ angle
70.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNb(H3Ru)2
Tb
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2375
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-109.9906
eV
Raw total energy
-109.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
5.8141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1030_spg15

Decomposition

NbHRu3 Nb3Ru5 NbH2 TbH5Ru

Computed at

2025-05-27 19:36:29

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: agm007708697).

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 agm007708697
data_agm007708697
_cell_length_a     6.62961
_cell_length_b     6.62961
_cell_length_c     4.46265
_cell_angle_alpha  90.22804
_cell_angle_beta   89.77196
_cell_angle_gamma  70.19068
_cell_volume       184.52999
_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 0.62572 0.62474 0.74974 1.00000
  Tb2 Tb 0.37526 0.37428 0.24974 1.00000
  Nb1 Nb 0.09133 0.09035 0.74975 1.00000
  Nb2 Nb 0.90965 0.90867 0.24975 1.00000
  H1 H 0.61969 0.90509 0.09602 1.00000
  H2 H 0.90608 0.61872 0.40345 1.00000
  H3 H 0.38128 0.09392 0.90345 1.00000
  H4 H 0.09491 0.38031 0.59602 1.00000
  H5 H 0.82890 0.20235 0.02221 1.00000
  H6 H 0.20332 0.82794 0.47727 1.00000
  H7 H 0.17206 0.79668 0.97727 1.00000
  H8 H 0.79765 0.17110 0.52221 1.00000
  H9 H 0.51861 0.31194 0.74828 1.00000
  H10 H 0.31289 0.51763 0.75119 1.00000
  H11 H 0.48237 0.68711 0.25119 1.00000
  H12 H 0.68806 0.48139 0.24828 1.00000
  Ru1 Ru 0.95332 0.34704 0.25637 1.00000
  Ru2 Ru 0.34800 0.95235 0.24313 1.00000
  Ru3 Ru 0.04765 0.65200 0.74313 1.00000
  Ru4 Ru 0.65296 0.04668 0.75637 1.00000
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