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Tb(HPd2)4

Alexandria ALEX

Alex-ID: agm097635157 · Space group: P1 (#1)

Basic Information

Formula
Tb(HPd2)4
Alex-ID
agm097635157
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.79
ų
Cell a
3.0452
Å
Cell b
7.9454
Å
Cell c
7.8976
Å
α angle
58.45
°
β angle
89.70
°
γ angle
91.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HPd2)4
Tb
1.00 · 7.7%
H
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.2677
eV/atom
Corrected total energy
-62.6140
eV
Raw total energy
-62.6140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_123_spg12

Decomposition

Tb2HPd6 HPd Pd

Computed at

2025-06-15 23:05:02

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: agm097635157).

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 agm097635157
data_agm097635157
_cell_length_a     3.04518
_cell_length_b     7.94536
_cell_length_c     7.89758
_cell_angle_alpha  58.45432
_cell_angle_beta   89.69564
_cell_angle_gamma  91.04838
_cell_volume       162.79296
_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 0.73063 0.89091 0.13968 1.00000
  H1 H 0.23668 0.09433 0.66364 1.00000
  H2 H 0.16443 0.54756 0.98561 1.00000
  H3 H 0.25524 0.57822 0.63777 1.00000
  H4 H 0.81003 0.03779 0.36442 1.00000
  Pd1 Pd 0.18791 0.22384 0.15360 1.00000
  Pd2 Pd 0.68143 0.52198 0.15265 1.00000
  Pd3 Pd 0.75294 0.52072 0.79708 1.00000
  Pd4 Pd 0.74255 0.16260 0.51307 1.00000
  Pd5 Pd 0.28583 0.85789 0.48398 1.00000
  Pd6 Pd 0.18120 0.53120 0.43844 1.00000
  Pd7 Pd 0.26158 0.20382 0.81611 1.00000
  Pd8 Pd 0.20955 0.82915 0.85394 1.00000
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