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U5(CdRu)2

Alexandria ALEX

Alex-ID: agm009479271 · Space group: P1 (#1)

Basic Information

Formula
U5(CdRu)2
Alex-ID
agm009479271
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
383.61
ų
Cell a
5.9048
Å
Cell b
5.9650
Å
Cell c
11.5079
Å
α angle
75.29
°
β angle
83.95
°
γ angle
78.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5(CdRu)2
U
10.00 · 55.6%
Cd
4.00 · 22.2%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
0.0764
eV/atom
Corrected total energy
-152.3040
eV
Raw total energy
-152.3040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
36.1241
Total magnetisation
3.8540
μB

Additional Information

Prototype ID

A2B2C5_1235_spg12

Decomposition

U4Ru U2Ru Cd

Computed at

2024-03-11 12:09:24.879440

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: agm009479271).

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 agm009479271
data_agm009479271
_cell_length_a     5.90484
_cell_length_b     5.96497
_cell_length_c     11.50787
_cell_angle_alpha  75.29284
_cell_angle_beta   83.95405
_cell_angle_gamma  78.55301
_cell_volume       383.60783
_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 0.01978 0.95127 0.99543 1.00000
  U2 U 0.53361 0.43296 0.07279 1.00000
  U3 U 0.25213 0.04466 0.22580 1.00000
  U4 U 0.76620 0.62566 0.26750 1.00000
  U5 U 0.67147 0.08049 0.25194 1.00000
  U6 U 0.33867 0.59656 0.25477 1.00000
  U7 U 0.85497 0.94120 0.72704 1.00000
  U8 U 0.22952 0.33800 0.71420 1.00000
  U9 U 0.28095 0.89012 0.80102 1.00000
  U10 U 0.66498 0.35357 0.76285 1.00000
  Cd1 Cd 0.97860 0.74158 0.48597 1.00000
  Cd2 Cd 0.58519 0.25837 0.49812 1.00000
  Cd3 Cd 0.08880 0.22755 0.47183 1.00000
  Cd4 Cd 0.46230 0.77434 0.52418 1.00000
  Ru1 Ru 0.29315 0.32514 0.93865 1.00000
  Ru2 Ru 0.61747 0.92442 0.00393 1.00000
  Ru3 Ru 0.85292 0.56233 0.88510 1.00000
  Ru4 Ru 0.00929 0.43178 0.11888 1.00000
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