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ThH13Pd8

Alexandria ALEX

Alex-ID: agm094845976 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
ThH13Pd8
Alex-ID
agm094845976
Elements
3
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.45
ų
Cell a
6.4593
Å
Cell b
5.6593
Å
Cell c
5.5938
Å
α angle
89.39
°
β angle
99.44
°
γ angle
92.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH13Pd8
Th
1.00 · 4.5%
H
13.00 · 59.1%
Pd
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.2051
eV/atom
Corrected total energy
-95.5943
eV
Raw total energy
-95.5943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8C13_9_spg1

Decomposition

Th(H3Pd4)2 H4Pd ThPd3

Computed at

2025-05-26 18:23:40

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: agm094845976).

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 agm094845976
data_agm094845976
_cell_length_a     6.45927
_cell_length_b     5.65932
_cell_length_c     5.59384
_cell_angle_alpha  89.39446
_cell_angle_beta   99.43976
_cell_angle_gamma  92.93445
_cell_volume       201.44946
_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 0.49769 0.49278 0.50140 1.00000
  H1 H 0.85056 0.49357 0.77253 1.00000
  H2 H 0.14465 0.51594 0.23069 1.00000
  H3 H 0.49909 0.76115 0.84819 1.00000
  H4 H 0.50070 0.21708 0.15488 1.00000
  H5 H 0.80540 0.81388 0.55055 1.00000
  H6 H 0.18882 0.17063 0.45017 1.00000
  H7 H 0.25271 0.31855 0.85858 1.00000
  H8 H 0.76815 0.67536 0.14595 1.00000
  H9 H 0.39731 0.84216 0.20324 1.00000
  H10 H 0.59848 0.14249 0.80132 1.00000
  H11 H 0.81160 0.28820 0.37345 1.00000
  H12 H 0.19082 0.69843 0.63521 1.00000
  H13 H 0.96772 0.11023 0.94827 1.00000
  Pd1 Pd 0.99996 0.71345 0.36910 1.00000
  Pd2 Pd 0.00682 0.28422 0.64389 1.00000
  Pd3 Pd 0.75832 0.37085 0.02563 1.00000
  Pd4 Pd 0.26350 0.61601 0.98659 1.00000
  Pd5 Pd 0.35492 0.98561 0.66059 1.00000
  Pd6 Pd 0.64564 0.00603 0.34064 1.00000
  Pd7 Pd 0.77149 0.87223 0.87547 1.00000
  Pd8 Pd 0.22566 0.11115 0.12367 1.00000
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