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TbH8Pd3Rh2

Alexandria ALEX

Alex-ID: agm006795166 · Space group: P1 (#1)

Basic Information

Formula
TbH8Pd3Rh2
Alex-ID
agm006795166
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.66
ų
Cell a
5.6459
Å
Cell b
5.7425
Å
Cell c
5.5736
Å
α angle
119.87
°
β angle
90.05
°
γ angle
119.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH8Pd3Rh2
Tb
1.00 · 7.1%
H
8.00 · 57.1%
Pd
3.00 · 21.4%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-65.1591
eV
Raw total energy
-65.1591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_388_spg1

Decomposition

TbH5Rh2 HPd

Computed at

2024-03-06 00:37:15.384157

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: agm006795166).

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 agm006795166
data_agm006795166
_cell_length_a     5.64588
_cell_length_b     5.74246
_cell_length_c     5.57358
_cell_angle_alpha  119.87066
_cell_angle_beta   90.05027
_cell_angle_gamma  119.64192
_cell_volume       128.65622
_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 0.90206 0.24855 0.11807 1.00000
  H1 H 0.15362 0.39085 0.59909 1.00000
  H2 H 0.73914 0.57661 0.32137 1.00000
  H3 H 0.44473 0.10688 0.25016 1.00000
  H4 H 0.19602 0.06205 0.86531 1.00000
  H5 H 0.79962 0.42330 0.80860 1.00000
  H6 H 0.28433 0.66831 0.12047 1.00000
  H7 H 0.75348 0.94156 0.30734 1.00000
  H8 H 0.45913 0.85368 0.71761 1.00000
  Pd1 Pd 0.02725 0.99033 0.54253 1.00000
  Pd2 Pd 0.47886 0.49224 0.49857 1.00000
  Pd3 Pd 0.55966 0.51216 0.99982 1.00000
  Rh1 Rh 0.17584 0.74606 0.87682 1.00000
  Rh2 Rh 0.51895 0.00207 0.48155 1.00000
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