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Th(H3Pd2)2

Alexandria ALEX

Alex-ID: agm007536166 · Space group: P-1 (#2)

Basic Information

Formula
Th(H3Pd2)2
Alex-ID
agm007536166
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.71
ų
Cell a
5.3866
Å
Cell b
5.2689
Å
Cell c
5.3393
Å
α angle
92.56
°
β angle
125.62
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(H3Pd2)2
Th
1.00 · 9.1%
H
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.3235
eV/atom
Corrected total energy
-51.1908
eV
Raw total energy
-51.1908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0653
eV
DOS at Fermi level
2.0501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_240_spg8

Decomposition

ThH4Pd3 H4Pd ThPd3

Computed at

2024-03-15 23:12:21.309230

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: agm007536166).

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 agm007536166
data_agm007536166
_cell_length_a     5.38657
_cell_length_b     5.26892
_cell_length_c     5.33933
_cell_angle_alpha  92.55606
_cell_angle_beta   125.62375
_cell_angle_gamma  99.33272
_cell_volume       119.70785
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.64982 0.88530 0.69202 1.00000
  H2 H 0.81385 0.14732 0.18474 1.00000
  H3 H 0.95947 0.32608 0.83130 1.00000
  H4 H 0.18615 0.85268 0.81526 1.00000
  H5 H 0.04053 0.67392 0.16870 1.00000
  H6 H 0.35018 0.11470 0.30798 1.00000
  Pd1 Pd 0.24847 0.90842 0.53701 1.00000
  Pd2 Pd 0.75153 0.09158 0.46299 1.00000
  Pd3 Pd 0.83206 0.62392 0.71117 1.00000
  Pd4 Pd 0.16794 0.37608 0.28883 1.00000
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