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Tb2HRh

Alexandria ALEX

Alex-ID: agm007379734 · Space group: I-42d (#122)

Basic Information

Formula
Tb2HRh
Alex-ID
agm007379734
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
154.50
ų
Cell a
5.8627
Å
Cell b
5.8627
Å
Cell c
5.8627
Å
α angle
111.62
°
β angle
111.62
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HRh
Tb
4.00 · 50.0%
H
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2776
eV/atom
Formation energy
-0.4872
eV/atom
Corrected total energy
-43.6094
eV
Raw total energy
-43.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
5.1263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_634_spg15

Decomposition

Tb3Rh2 TbH2

Computed at

2024-05-29 10:13:32.253878

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: agm007379734).

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 agm007379734
data_agm007379734
_cell_length_a     5.86271
_cell_length_b     5.86271
_cell_length_c     5.86271
_cell_angle_alpha  111.62259
_cell_angle_beta   111.62259
_cell_angle_gamma  105.24920
_cell_volume       154.49650
_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 0.56173 0.12500 0.93673 1.00000
  Tb2 Tb 0.18827 0.62500 0.06327 1.00000
  Tb3 Tb 0.87500 0.81173 0.43673 1.00000
  Tb4 Tb 0.37500 0.43827 0.56327 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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