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Th(H2Pd)6

Alexandria ALEX

Alex-ID: agm007351676 · Space group: P1 (#1)

Basic Information

Formula
Th(H2Pd)6
Alex-ID
agm007351676
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.15
ų
Cell a
5.1744
Å
Cell b
5.7015
Å
Cell c
7.7736
Å
α angle
121.17
°
β angle
79.19
°
γ angle
115.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(H2Pd)6
Th
1.00 · 5.3%
H
12.00 · 63.2%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.1876
eV/atom
Corrected total energy
-81.0198
eV
Raw total energy
-81.0198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0920
eV
DOS at Fermi level
3.2263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_774_spg1

Decomposition

H4Pd ThPd3

Computed at

2025-05-26 17:27:19

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: agm007351676).

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 agm007351676
data_agm007351676
_cell_length_a     5.17445
_cell_length_b     5.70151
_cell_length_c     7.77364
_cell_angle_alpha  121.17045
_cell_angle_beta   79.18537
_cell_angle_gamma  115.35883
_cell_volume       177.14959
_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
  Th1 Th 0.94563 0.03282 0.05904 1.00000
  H1 H 0.42280 0.00731 0.06699 1.00000
  H2 H 0.52652 0.68479 0.13626 1.00000
  H3 H 0.59367 0.03669 0.58024 1.00000
  H4 H 0.54405 0.62271 0.80633 1.00000
  H5 H 0.32227 0.22558 0.87685 1.00000
  H6 H 0.72397 0.17037 0.36349 1.00000
  H7 H 0.90485 0.71361 0.65653 1.00000
  H8 H 0.99805 0.55836 0.14649 1.00000
  H9 H 0.63284 0.51246 0.29242 1.00000
  H10 H 0.09088 0.04719 0.44746 1.00000
  H11 H 0.93913 0.50623 0.85414 1.00000
  H12 H 0.26955 0.52781 0.49089 1.00000
  Pd1 Pd 0.93437 0.33918 0.57747 1.00000
  Pd2 Pd 0.41318 0.22788 0.33968 1.00000
  Pd3 Pd 0.26297 0.59733 0.97332 1.00000
  Pd4 Pd 0.21654 0.98691 0.62134 1.00000
  Pd5 Pd 0.60552 0.81469 0.68088 1.00000
  Pd6 Pd 0.65322 0.38807 0.03020 1.00000
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