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TbTh(H3Rh)2

Alexandria ALEX

Alex-ID: agm007799208 · Space group: C2/c (#15)

Basic Information

Formula
TbTh(H3Rh)2
Alex-ID
agm007799208
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.58
ų
Cell a
6.0559
Å
Cell b
6.0559
Å
Cell c
7.2203
Å
α angle
68.08
°
β angle
68.08
°
γ angle
84.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh(H3Rh)2
Tb
2.00 · 10.0%
Th
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.5509
eV/atom
Corrected total energy
-103.4105
eV
Raw total energy
-103.4105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0872
eV
DOS at Fermi level
2.8252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

TbH3 TbH3Rh Th2(H2Rh)3

Computed at

2024-03-15 23:34:34.879101

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: agm007799208).

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 agm007799208
data_agm007799208
_cell_length_a     6.05592
_cell_length_b     6.05592
_cell_length_c     7.22030
_cell_angle_alpha  68.07633
_cell_angle_beta   68.07633
_cell_angle_gamma  84.55345
_cell_volume       227.57957
_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 0.85530 0.14470 0.75000 1.00000
  Tb2 Tb 0.14470 0.85530 0.25000 1.00000
  Th1 Th 0.35104 0.64896 0.75000 1.00000
  Th2 Th 0.64896 0.35104 0.25000 1.00000
  H1 H 0.13625 0.93153 0.90392 1.00000
  H2 H 0.06847 0.86375 0.59608 1.00000
  H3 H 0.86375 0.06847 0.09608 1.00000
  H4 H 0.93153 0.13625 0.40392 1.00000
  H5 H 0.24407 0.25044 0.02050 1.00000
  H6 H 0.74956 0.75593 0.47950 1.00000
  H7 H 0.75593 0.74956 0.97950 1.00000
  H8 H 0.25044 0.24407 0.52050 1.00000
  H9 H 0.58383 0.35159 0.60487 1.00000
  H10 H 0.64841 0.41617 0.89513 1.00000
  H11 H 0.41617 0.64841 0.39513 1.00000
  H12 H 0.35159 0.58383 0.10487 1.00000
  Rh1 Rh 0.15276 0.34868 0.24704 1.00000
  Rh2 Rh 0.65132 0.84724 0.25296 1.00000
  Rh3 Rh 0.84724 0.65132 0.75296 1.00000
  Rh4 Rh 0.34868 0.15276 0.74704 1.00000
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