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ThH4Pd3

Alexandria ALEX

Alex-ID: agm006456486 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
ThH4Pd3
Alex-ID
agm006456486
Elements
3
Sites
16
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
179.74
ų
Cell a
5.6435
Å
Cell b
5.6435
Å
Cell c
5.6435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH4Pd3
Th
2.00 · 12.5%
H
8.00 · 50.0%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.3942
eV/atom
Corrected total energy
-78.2265
eV
Raw total energy
-78.2265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_76_spg223

Decomposition

ThH4Pd3

Computed at

2024-02-27 18:03:52.530505

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: agm006456486).

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 agm006456486
data_agm006456486
_cell_length_a     5.64347
_cell_length_b     5.64347
_cell_length_c     5.64347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.73773
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  H1 H 0.25000 0.25000 0.25000 1.00000
  H2 H 0.25000 0.75000 0.25000 1.00000
  H3 H 0.25000 0.25000 0.75000 1.00000
  H4 H 0.25000 0.75000 0.75000 1.00000
  H5 H 0.75000 0.25000 0.25000 1.00000
  H6 H 0.75000 0.25000 0.75000 1.00000
  H7 H 0.75000 0.75000 0.25000 1.00000
  H8 H 0.75000 0.75000 0.75000 1.00000
  Pd1 Pd 0.00000 0.50000 0.25000 1.00000
  Pd2 Pd 0.00000 0.50000 0.75000 1.00000
  Pd3 Pd 0.25000 0.00000 0.50000 1.00000
  Pd4 Pd 0.50000 0.25000 0.00000 1.00000
  Pd5 Pd 0.50000 0.75000 0.00000 1.00000
  Pd6 Pd 0.75000 0.00000 0.50000 1.00000
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