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ThU2(H4Pd)3

Alexandria ALEX

Alex-ID: agm006869744 · Space group: R-3m (#166)

Basic Information

Formula
ThU2(H4Pd)3
Alex-ID
agm006869744
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.78
ų
Cell a
6.1377
Å
Cell b
6.1377
Å
Cell c
6.1377
Å
α angle
64.54
°
β angle
64.54
°
γ angle
64.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThU2(H4Pd)3
Th
1.00 · 5.6%
U
2.00 · 11.1%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
-0.1918
eV/atom
Corrected total energy
-87.9061
eV
Raw total energy
-87.9061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.4130
Total magnetisation
-0.4113
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

ThH4Pd3 Th4H15 U4H15 H4Pd

Computed at

2024-10-21 18:26:46.759030

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: agm006869744).

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 agm006869744
data_agm006869744
_cell_length_a     6.13770
_cell_length_b     6.13770
_cell_length_c     6.13770
_cell_angle_alpha  64.54480
_cell_angle_beta   64.54480
_cell_angle_gamma  64.54480
_cell_volume       179.78443
_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
  U1 U 0.41698 0.41698 0.41698 1.00000
  U2 U 0.58302 0.58302 0.58302 1.00000
  H1 H 0.71146 0.15581 0.71146 1.00000
  H2 H 0.16636 0.56265 0.16636 1.00000
  H3 H 0.56265 0.16636 0.16636 1.00000
  H4 H 0.15581 0.71146 0.71146 1.00000
  H5 H 0.16636 0.16636 0.56265 1.00000
  H6 H 0.71146 0.71146 0.15581 1.00000
  H7 H 0.28854 0.84419 0.28854 1.00000
  H8 H 0.83364 0.43735 0.83364 1.00000
  H9 H 0.43735 0.83364 0.83364 1.00000
  H10 H 0.84419 0.28854 0.28854 1.00000
  H11 H 0.83364 0.83364 0.43735 1.00000
  H12 H 0.28854 0.28854 0.84419 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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