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Tb(H3Ru)2

Alexandria ALEX

Alex-ID: agm003504841 · Space group: C2/m (#12)

Basic Information

Formula
Tb(H3Ru)2
Alex-ID
agm003504841
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.73
ų
Cell a
3.6247
Å
Cell b
4.4865
Å
Cell c
5.9633
Å
α angle
72.48
°
β angle
72.31
°
γ angle
66.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(H3Ru)2
Tb
1.00 · 11.1%
H
6.00 · 66.7%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2451
eV/atom
Formation energy
-0.1852
eV/atom
Corrected total energy
-44.2888
eV
Raw total energy
-44.2888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_907_spg12

Decomposition

H8Ru3 TbH5Ru Ru

Computed at

2022-02-24 21:05:26.818031

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: agm003504841).

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 agm003504841
data_agm003504841
_cell_length_a     3.62469
_cell_length_b     4.48646
_cell_length_c     5.96333
_cell_angle_alpha  72.47884
_cell_angle_beta   72.30710
_cell_angle_gamma  66.17410
_cell_volume       82.72774
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.70613 0.72984 0.85791 1.00000
  H2 H 0.29387 0.27016 0.14209 1.00000
  H3 H 0.98522 0.86739 0.16217 1.00000
  H4 H 0.30354 0.81963 0.57329 1.00000
  H5 H 0.01478 0.13261 0.83783 1.00000
  H6 H 0.69646 0.18037 0.42671 1.00000
  Ru1 Ru 0.20477 0.71718 0.87328 1.00000
  Ru2 Ru 0.79523 0.28282 0.12672 1.00000
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