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U8Pd2Ru3

Alexandria ALEX

Alex-ID: agm010223772 · Space group: P-1 (#2)

Basic Information

Formula
U8Pd2Ru3
Alex-ID
agm010223772
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
247.64
ų
Cell a
2.8634
Å
Cell b
9.7911
Å
Cell c
9.6221
Å
α angle
67.70
°
β angle
83.35
°
γ angle
85.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8Pd2Ru3
U
8.00 · 61.5%
Pd
2.00 · 15.4%
Ru
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2906
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-128.5162
eV
Raw total energy
-128.5162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
29.9185
Total magnetisation
4.0233
μB

Additional Information

Prototype ID

A2B3C8_285_spg10

Decomposition

U2Ru UPd

Computed at

2024-03-18 10:01:41.620692

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: agm010223772).

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 agm010223772
data_agm010223772
_cell_length_a     2.86341
_cell_length_b     9.79112
_cell_length_c     9.62211
_cell_angle_alpha  67.70353
_cell_angle_beta   83.34623
_cell_angle_gamma  85.01766
_cell_volume       247.64488
_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 0.48604 0.40889 0.13966 1.00000
  U2 U 0.51396 0.59111 0.86034 1.00000
  U3 U 0.73401 0.80391 0.26831 1.00000
  U4 U 0.26599 0.19609 0.73169 1.00000
  U5 U 0.67662 0.47171 0.64975 1.00000
  U6 U 0.85889 0.93014 0.73940 1.00000
  U7 U 0.14111 0.06986 0.26060 1.00000
  U8 U 0.32338 0.52829 0.35025 1.00000
  Pd1 Pd 0.12320 0.77479 0.55712 1.00000
  Pd2 Pd 0.87680 0.22521 0.44288 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.12925 0.73056 0.03157 1.00000
  Ru3 Ru 0.87075 0.26944 0.96843 1.00000
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