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TbH4Pd2Rh

Alexandria ALEX

Alex-ID: agm004774367 · Space group: C2 (#5)

Basic Information

Formula
TbH4Pd2Rh
Alex-ID
agm004774367
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
82.20
ų
Cell a
5.2689
Å
Cell b
5.2487
Å
Cell c
5.2069
Å
α angle
129.82
°
β angle
130.04
°
γ angle
74.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH4Pd2Rh
Tb
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.5013
eV/atom
Corrected total energy
-39.3388
eV
Raw total energy
-39.3388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6178
eV
DOS at Fermi level
1.4802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_400_spg23

Decomposition

TbH5Rh2 TbH6Rh Tb3H2Pd9 HPd

Computed at

2022-07-14 08:53:07.676844

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: agm004774367).

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 agm004774367
data_agm004774367
_cell_length_a     5.26893
_cell_length_b     5.24870
_cell_length_c     5.20685
_cell_angle_alpha  129.81938
_cell_angle_beta   130.04437
_cell_angle_gamma  74.27196
_cell_volume       82.20033
_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 0.00582 0.50535 0.01157 1.00000
  H1 H 0.55001 0.62459 0.58198 1.00000
  H2 H 0.83571 0.34653 0.27329 1.00000
  H3 H 0.43898 0.92948 0.27669 1.00000
  H4 H 0.03076 0.95634 0.57969 1.00000
  Pd1 Pd 0.50441 0.00376 0.00817 1.00000
  Pd2 Pd 0.25827 0.25860 0.51732 1.00000
  Rh1 Rh 0.76309 0.76239 0.52540 1.00000
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