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TbH8Rh3

Alexandria ALEX

Alex-ID: agm006494635 · Space group: P-3 (#147)

Basic Information

Formula
TbH8Rh3
Alex-ID
agm006494635
Elements
3
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
103.17
ų
Cell a
4.5081
Å
Cell b
4.5132
Å
Cell c
5.8544
Å
α angle
90.04
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH8Rh3
Tb
1.00 · 8.3%
H
8.00 · 66.7%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.2838
eV/atom
Corrected total energy
-56.0097
eV
Raw total energy
-56.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.1173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_552_spg2

Decomposition

TbH6Rh TbH5Rh2 H8Rh3

Computed at

2024-03-04 03:04:24.048716

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: agm006494635).

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 agm006494635
data_agm006494635
_cell_length_a     4.50809
_cell_length_b     4.51323
_cell_length_c     5.85440
_cell_angle_alpha  90.03969
_cell_angle_beta   90.00292
_cell_angle_gamma  119.98456
_cell_volume       103.17177
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.93370 0.64171 0.17126 1.00000
  H2 H 0.70746 0.06572 0.17146 1.00000
  H3 H 0.35874 0.29238 0.17132 1.00000
  H4 H 0.06630 0.35829 0.82874 1.00000
  H5 H 0.29254 0.93428 0.82854 1.00000
  H6 H 0.64126 0.70762 0.82868 1.00000
  H7 H 0.66700 0.33356 0.54977 1.00000
  H8 H 0.33300 0.66644 0.45023 1.00000
  Rh1 Rh 0.66685 0.33367 0.82778 1.00000
  Rh2 Rh 0.33315 0.66633 0.17222 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
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