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Tb2H5Ru2

Alexandria ALEX

Alex-ID: agm006990715 · Space group: C2 (#5)

Basic Information

Formula
Tb2H5Ru2
Alex-ID
agm006990715
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
99.91
ų
Cell a
5.9175
Å
Cell b
5.9175
Å
Cell c
4.8199
Å
α angle
88.61
°
β angle
88.61
°
γ angle
36.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2H5Ru2
Tb
2.00 · 22.2%
H
5.00 · 55.6%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.4795
eV/atom
Corrected total energy
-48.3308
eV
Raw total energy
-48.3308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
3.0731
Total magnetisation
0.4824
μB

Additional Information

Prototype ID

A2B2C5_519_spg2

Decomposition

TbH5Ru Tb2H4Ru Ru

Computed at

2024-03-05 12:51:49.784175

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: agm006990715).

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 agm006990715
data_agm006990715
_cell_length_a     5.91751
_cell_length_b     5.91751
_cell_length_c     4.81985
_cell_angle_alpha  88.60865
_cell_angle_beta   88.60865
_cell_angle_gamma  36.30845
_cell_volume       99.90541
_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 0.75800 0.97125 0.23905 1.00000
  Tb2 Tb 0.02875 0.24200 0.76095 1.00000
  H1 H 0.59512 0.79193 0.50821 1.00000
  H2 H 0.20807 0.40488 0.49179 1.00000
  H3 H 0.80060 0.01021 0.73618 1.00000
  H4 H 0.98979 0.19940 0.26382 1.00000
  H5 H 0.26465 0.73535 0.00000 1.00000
  Ru1 Ru 0.49240 0.69561 0.25507 1.00000
  Ru2 Ru 0.30439 0.50760 0.74493 1.00000
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