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Th4PdRu2

Alexandria ALEX

Alex-ID: agm005994300 · Space group: I-42d (#122)

Basic Information

Formula
Th4PdRu2
Alex-ID
agm005994300
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
353.45
ų
Cell a
7.7156
Å
Cell b
7.7127
Å
Cell c
7.7219
Å
α angle
108.28
°
β angle
108.30
°
γ angle
111.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4PdRu2
Th
8.00 · 57.1%
Pd
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.5335
eV/atom
Corrected total energy
-114.3374
eV
Raw total energy
-114.3374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
12.9472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Th2PdRu Th7Ru3 ThRu

Computed at

2023-10-15 20:57:04

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: agm005994300).

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 agm005994300
data_agm005994300
_cell_length_a     7.71560
_cell_length_b     7.71269
_cell_length_c     7.72193
_cell_angle_alpha  108.27884
_cell_angle_beta   108.29672
_cell_angle_gamma  111.82625
_cell_volume       353.44778
_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 0.13398 0.76652 0.74654 1.00000
  Th2 Th 0.72840 0.48309 0.86553 1.00000
  Th3 Th 0.02006 0.38721 0.25322 1.00000
  Th4 Th 0.61287 0.86755 0.63446 1.00000
  Th5 Th 0.23292 0.97853 0.36540 1.00000
  Th6 Th 0.61754 0.86313 0.13461 1.00000
  Th7 Th 0.13744 0.26999 0.75347 1.00000
  Th8 Th 0.51683 0.38397 0.24676 1.00000
  Pd1 Pd 0.75036 0.25028 0.50028 1.00000
  Pd2 Pd 0.00008 0.99999 0.99972 1.00000
  Ru1 Ru 0.23252 0.62435 0.10700 1.00000
  Ru2 Ru 0.51722 0.12551 0.89296 1.00000
  Ru3 Ru 0.87553 0.76734 0.39303 1.00000
  Ru4 Ru 0.37423 0.48254 0.60702 1.00000
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