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Tb(H2Ru)4

Alexandria ALEX

Alex-ID: agm007338403 · Space group: C2/m (#12)

Basic Information

Formula
Tb(H2Ru)4
Alex-ID
agm007338403
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.82
ų
Cell a
5.5653
Å
Cell b
5.5653
Å
Cell c
5.5907
Å
α angle
61.81
°
β angle
61.81
°
γ angle
59.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(H2Ru)4
Tb
1.00 · 7.7%
H
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-68.8493
eV
Raw total energy
-68.8493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_153_spg12

Decomposition

H8Ru3 TbH5Ru Ru

Computed at

2024-03-05 23:44:46.161330

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: agm007338403).

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 agm007338403
data_agm007338403
_cell_length_a     5.56529
_cell_length_b     5.56529
_cell_length_c     5.59073
_cell_angle_alpha  61.81196
_cell_angle_beta   61.81196
_cell_angle_gamma  59.14997
_cell_volume       124.82095
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.98384 0.55947 0.18858 1.00000
  H2 H 0.55947 0.98384 0.18858 1.00000
  H3 H 0.38552 0.38552 0.22114 1.00000
  H4 H 0.00444 0.00444 0.23204 1.00000
  H5 H 0.99556 0.99556 0.76796 1.00000
  H6 H 0.61448 0.61448 0.77886 1.00000
  H7 H 0.44053 0.01616 0.81142 1.00000
  H8 H 0.01616 0.44053 0.81142 1.00000
  Ru1 Ru 0.75147 0.24853 0.00000 1.00000
  Ru2 Ru 0.24853 0.75147 0.00000 1.00000
  Ru3 Ru 0.22814 0.22814 0.06455 1.00000
  Ru4 Ru 0.77186 0.77186 0.93545 1.00000
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