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U8PdRu3

Alexandria ALEX

Alex-ID: agm012932268 · Space group: Fmmm (#69)

Basic Information

Formula
U8PdRu3
Alex-ID
agm012932268
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
213.37
ų
Cell a
5.4607
Å
Cell b
5.4607
Å
Cell c
8.6349
Å
α angle
80.62
°
β angle
80.62
°
γ angle
118.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8PdRu3
U
8.00 · 66.7%
Pd
1.00 · 8.3%
Ru
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.1442
eV/atom
Corrected total energy
-125.0556
eV
Raw total energy
-125.0556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
22.5309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_200_spg139

Decomposition

U4Ru U2Ru UPd

Computed at

2024-08-04 19:48:01.677772

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: agm012932268).

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 agm012932268
data_agm012932268
_cell_length_a     5.46073
_cell_length_b     5.46073
_cell_length_c     8.63486
_cell_angle_alpha  80.61504
_cell_angle_beta   80.61504
_cell_angle_gamma  118.95553
_cell_volume       213.37169
_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
  U1 U 0.41487 0.41487 0.66645 1.00000
  U2 U 0.58513 0.58513 0.33355 1.00000
  U3 U 0.41659 0.91683 0.16701 1.00000
  U4 U 0.91683 0.41659 0.16701 1.00000
  U5 U 0.91936 0.91936 0.66619 1.00000
  U6 U 0.08064 0.08064 0.33381 1.00000
  U7 U 0.08317 0.58341 0.83299 1.00000
  U8 U 0.58341 0.08317 0.83299 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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