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ThH7Pd5

Alexandria ALEX

Alex-ID: agm006567484 · Space group: P1 (#1)

Basic Information

Formula
ThH7Pd5
Alex-ID
agm006567484
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.02
ų
Cell a
5.7381
Å
Cell b
5.6886
Å
Cell c
5.6040
Å
α angle
61.61
°
β angle
62.55
°
γ angle
58.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH7Pd5
Th
1.00 · 7.7%
H
7.00 · 53.8%
Pd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-60.5366
eV
Raw total energy
-60.5366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_168_spg1

Decomposition

Th(H3Pd4)2 H4Pd ThPd3

Computed at

2024-02-29 07:48:22.234695

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: agm006567484).

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 agm006567484
data_agm006567484
_cell_length_a     5.73815
_cell_length_b     5.68861
_cell_length_c     5.60405
_cell_angle_alpha  61.61028
_cell_angle_beta   62.54944
_cell_angle_gamma  58.87863
_cell_volume       132.02007
_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 0.98712 0.82856 0.97415 1.00000
  H1 H 0.99420 0.84140 0.45060 1.00000
  H2 H 0.04270 0.27351 0.96408 1.00000
  H3 H 0.46533 0.31698 0.01027 1.00000
  H4 H 0.45272 0.82004 0.02456 1.00000
  H5 H 0.96338 0.36668 0.39956 1.00000
  H6 H 0.48453 0.32596 0.48108 1.00000
  H7 H 0.41512 0.87225 0.50826 1.00000
  Pd1 Pd 0.61711 0.94229 0.64342 1.00000
  Pd2 Pd 0.66448 0.42082 0.11043 1.00000
  Pd3 Pd 0.56962 0.47594 0.63290 1.00000
  Pd4 Pd 0.23465 0.07158 0.23440 1.00000
  Pd5 Pd 0.10905 0.44400 0.56629 1.00000
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