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ThH7Pd2

Alexandria ALEX

Alex-ID: agm095110147 · Space group: P1 (#1)

Basic Information

Formula
ThH7Pd2
Alex-ID
agm095110147
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
189.75
ų
Cell a
3.9040
Å
Cell b
6.1002
Å
Cell c
8.3365
Å
α angle
77.49
°
β angle
78.53
°
γ angle
85.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH7Pd2
Th
2.00 · 10.0%
H
14.00 · 70.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-0.2445
eV/atom
Corrected total energy
-85.8628
eV
Raw total energy
-85.8628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
1.7283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_2094_spg1

Decomposition

ThH4Pd3 H4Pd Th4H15

Computed at

2025-05-28 22:47:55

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: agm095110147).

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 agm095110147
data_agm095110147
_cell_length_a     3.90396
_cell_length_b     6.10019
_cell_length_c     8.33654
_cell_angle_alpha  77.49380
_cell_angle_beta   78.52712
_cell_angle_gamma  84.99741
_cell_volume       189.74823
_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 0.76523 0.10290 0.44185 1.00000
  Th2 Th 0.48756 0.49164 0.00259 1.00000
  H1 H 0.33915 0.17861 0.27673 1.00000
  H2 H 0.61857 0.77757 0.74169 1.00000
  H3 H 0.03679 0.06471 0.78262 1.00000
  H4 H 0.92348 0.90882 0.19702 1.00000
  H5 H 0.04512 0.47739 0.85534 1.00000
  H6 H 0.91177 0.38535 0.17738 1.00000
  H7 H 0.45058 0.66229 0.31545 1.00000
  H8 H 0.56326 0.33974 0.69471 1.00000
  H9 H 0.38095 0.12751 0.99736 1.00000
  H10 H 0.95122 0.73608 0.03057 1.00000
  H11 H 0.21925 0.81370 0.52861 1.00000
  H12 H 0.14022 0.38335 0.45068 1.00000
  H13 H 0.99722 0.73289 0.93014 1.00000
  H14 H 0.21407 0.88981 0.59725 1.00000
  Pd1 Pd 0.43385 0.92998 0.17853 1.00000
  Pd2 Pd 0.54316 0.02689 0.80620 1.00000
  Pd3 Pd 0.05743 0.35240 0.67137 1.00000
  Pd4 Pd 0.92111 0.61839 0.32390 1.00000
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