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TbH5Pd6

Alexandria ALEX

Alex-ID: agm007347531 · Space group: P1 (#1)

Basic Information

Formula
TbH5Pd6
Alex-ID
agm007347531
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.19
ų
Cell a
5.6751
Å
Cell b
5.5651
Å
Cell c
5.4323
Å
α angle
83.75
°
β angle
104.17
°
γ angle
123.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH5Pd6
Tb
1.00 · 8.3%
H
5.00 · 41.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.3567
eV/atom
Corrected total energy
-56.2685
eV
Raw total energy
-56.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2315
eV
DOS at Fermi level
2.9196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

Tb(HPd)4 Tb3H2Pd9 HPd

Computed at

2024-03-15 19:59:59.322312

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: agm007347531).

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 agm007347531
data_agm007347531
_cell_length_a     5.67510
_cell_length_b     5.56512
_cell_length_c     5.43228
_cell_angle_alpha  83.74782
_cell_angle_beta   104.17108
_cell_angle_gamma  123.15717
_cell_volume       139.19325
_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 0.99814 0.99469 0.99711 1.00000
  H1 H 0.81734 0.32951 0.10793 1.00000
  H2 H 0.46689 0.81513 0.51667 1.00000
  H3 H 0.88923 0.80575 0.44030 1.00000
  H4 H 0.47263 0.34615 0.54461 1.00000
  H5 H 0.23578 0.68901 0.88819 1.00000
  Pd1 Pd 0.22259 0.58992 0.22112 1.00000
  Pd2 Pd 0.64260 0.45881 0.25067 1.00000
  Pd3 Pd 0.79814 0.06439 0.42716 1.00000
  Pd4 Pd 0.26671 0.96580 0.58525 1.00000
  Pd5 Pd 0.36336 0.50489 0.74596 1.00000
  Pd6 Pd 0.82658 0.43594 0.77505 1.00000
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