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Tb2H17Pd3

Alexandria ALEX

Alex-ID: agm096554161 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Tb2H17Pd3
Alex-ID
agm096554161
Elements
3
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
208.63
ų
Cell a
6.3537
Å
Cell b
6.0121
Å
Cell c
6.1167
Å
α angle
78.10
°
β angle
72.96
°
γ angle
70.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2H17Pd3
Tb
2.00 · 9.1%
H
17.00 · 77.3%
Pd
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.2543
eV/atom
Corrected total energy
-85.5131
eV
Raw total energy
-85.5131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_29_spg1

Decomposition

TbH4Pd3 H4Pd TbH3

Computed at

2025-05-28 18:49:49

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: agm096554161).

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 agm096554161
data_agm096554161
_cell_length_a     6.35373
_cell_length_b     6.01213
_cell_length_c     6.11675
_cell_angle_alpha  78.10169
_cell_angle_beta   72.96312
_cell_angle_gamma  70.13561
_cell_volume       208.62815
_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 0.60358 0.48007 0.48041 1.00000
  Tb2 Tb 0.43696 0.12789 0.11301 1.00000
  H1 H 0.92823 0.57574 0.27962 1.00000
  H2 H 0.67069 0.35065 0.10696 1.00000
  H3 H 0.66230 0.10279 0.35734 1.00000
  H4 H 0.29086 0.31253 0.62250 1.00000
  H5 H 0.11114 0.28899 0.93723 1.00000
  H6 H 0.11872 0.94308 0.25459 1.00000
  H7 H 0.41128 0.47135 0.85346 1.00000
  H8 H 0.63597 0.73078 0.12767 1.00000
  H9 H 0.39941 0.87038 0.46117 1.00000
  H10 H 0.64641 0.11092 0.72841 1.00000
  H11 H 0.91259 0.30018 0.63020 1.00000
  H12 H 0.29675 0.56592 0.27399 1.00000
  H13 H 0.07654 0.04550 0.32969 1.00000
  H14 H 0.06409 0.35057 0.04816 1.00000
  H15 H 0.35218 0.89177 0.87720 1.00000
  H16 H 0.87934 0.91352 0.03299 1.00000
  H17 H 0.88063 0.01617 0.93522 1.00000
  Pd1 Pd 0.51655 0.61491 0.98529 1.00000
  Pd2 Pd 0.50338 0.99770 0.61007 1.00000
  Pd3 Pd 0.10240 0.43861 0.45482 1.00000
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