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TbIn(H4Ru)2

Alexandria ALEX

Alex-ID: agm004875591 · Space group: C2/m (#12)

Basic Information

Formula
TbIn(H4Ru)2
Alex-ID
agm004875591
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.56
ų
Cell a
4.3607
Å
Cell b
4.6891
Å
Cell c
6.4299
Å
α angle
66.09
°
β angle
70.18
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbIn(H4Ru)2
Tb
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-54.8659
eV
Raw total energy
-54.8659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0811
eV
DOS at Fermi level
1.0219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

InH2Ru InH5Ru TbH5Ru

Computed at

2023-01-01 22:27:19.010998

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: agm004875591).

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 agm004875591
data_agm004875591
_cell_length_a     4.36072
_cell_length_b     4.68911
_cell_length_c     6.42993
_cell_angle_alpha  66.09451
_cell_angle_beta   70.17821
_cell_angle_gamma  62.29084
_cell_volume       104.55514
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92128 0.50418 0.65326 1.00000
  H2 H 0.70259 0.47084 0.12398 1.00000
  H3 H 0.07872 0.49582 0.34674 1.00000
  H4 H 0.29741 0.52916 0.87602 1.00000
  H5 H 0.55936 0.03677 0.33764 1.00000
  H6 H 0.44064 0.96323 0.66236 1.00000
  H7 H 0.06624 0.03677 0.33764 1.00000
  H8 H 0.93376 0.96323 0.66236 1.00000
  Ru1 Ru 0.28492 0.27794 0.15221 1.00000
  Ru2 Ru 0.71508 0.72206 0.84779 1.00000
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