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Tb(H2Rh)4

Alexandria ALEX

Alex-ID: agm097969862 · Space group: C2/m (#12)

Basic Information

Formula
Tb(H2Rh)4
Alex-ID
agm097969862
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.81
ų
Cell a
4.6697
Å
Cell b
5.6516
Å
Cell c
5.6519
Å
α angle
118.72
°
β angle
89.77
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(H2Rh)4
Tb
1.00 · 7.7%
H
8.00 · 61.5%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.1919
eV/atom
Corrected total energy
-62.4502
eV
Raw total energy
-62.4502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_850_spg12

Decomposition

TbH5Rh2 H8Rh3 Rh

Computed at

2025-06-16 01:43:52

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: agm097969862).

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 agm097969862
data_agm097969862
_cell_length_a     4.66966
_cell_length_b     5.65158
_cell_length_c     5.65189
_cell_angle_alpha  118.71689
_cell_angle_beta   89.76977
_cell_angle_gamma  90.22290
_cell_volume       130.81151
_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 0.57666 0.15395 0.15361 1.00000
  H1 H 0.25100 0.24616 0.58004 1.00000
  H2 H 0.88255 0.57404 0.73353 1.00000
  H3 H 0.49673 0.89857 0.40888 1.00000
  H4 H 0.90312 0.06161 0.72769 1.00000
  H5 H 0.25089 0.72777 0.06166 1.00000
  H6 H 0.65749 0.40904 0.89866 1.00000
  H7 H 0.90298 0.58005 0.24621 1.00000
  H8 H 0.27107 0.73341 0.57412 1.00000
  Rh1 Rh 0.07664 0.89863 0.89867 1.00000
  Rh2 Rh 0.07653 0.40894 0.40902 1.00000
  Rh3 Rh 0.00313 0.40261 0.90526 1.00000
  Rh4 Rh 0.15119 0.90522 0.40264 1.00000
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