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UCdRu

Alexandria ALEX

Alex-ID: agm005694164 · Space group: P-1 (#2)

Basic Information

Formula
UCdRu
Alex-ID
agm005694164
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.82
ų
Cell a
5.2004
Å
Cell b
5.2152
Å
Cell c
9.7976
Å
α angle
72.23
°
β angle
59.62
°
γ angle
32.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCdRu
U
2.00 · 33.3%
Cd
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-43.2167
eV
Raw total energy
-43.2167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
8.5418
Total magnetisation
3.4560
μB

Additional Information

Prototype ID

ABC_7210_spg1

Decomposition

U4Ru3 Cd URu2

Computed at

2023-06-18 10:36:54.194724

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: agm005694164).

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 agm005694164
data_agm005694164
_cell_length_a     5.20037
_cell_length_b     5.21521
_cell_length_c     9.79757
_cell_angle_alpha  72.23280
_cell_angle_beta   59.62149
_cell_angle_gamma  32.74682
_cell_volume       119.81770
_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 0.12602 0.80787 0.60365 1.00000
  U2 U 0.10910 0.83192 0.25027 1.00000
  Cd1 Cd 0.17914 0.05883 0.85617 1.00000
  Cd2 Cd 0.05600 0.58102 0.99770 1.00000
  Ru1 Ru 0.02007 0.35391 0.30547 1.00000
  Ru2 Ru 0.21502 0.28588 0.54844 1.00000
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