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U5(ZnRu)2

Alexandria ALEX

Alex-ID: agm010031607 · Space group: C2/c (#15)

Basic Information

Formula
U5(ZnRu)2
Alex-ID
agm010031607
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
340.50
ų
Cell a
7.3565
Å
Cell b
7.3565
Å
Cell c
7.6818
Å
α angle
94.91
°
β angle
94.91
°
γ angle
55.38
°

Composition

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

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-155.1771
eV
Raw total energy
-155.1771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
35.1274
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

U(Zn10Ru)2 UZnRu2 U

Computed at

2024-04-20 21:48:34.798780

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: agm010031607).

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 agm010031607
data_agm010031607
_cell_length_a     7.35652
_cell_length_b     7.35652
_cell_length_c     7.68182
_cell_angle_alpha  94.90627
_cell_angle_beta   94.90627
_cell_angle_gamma  55.37623
_cell_volume       340.50295
_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 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.58665 0.68904 0.59729 1.00000
  U4 U 0.35820 0.83798 0.29570 1.00000
  U5 U 0.68904 0.58665 0.09729 1.00000
  U6 U 0.83798 0.35820 0.79570 1.00000
  U7 U 0.41335 0.31096 0.40271 1.00000
  U8 U 0.64180 0.16202 0.70430 1.00000
  U9 U 0.31096 0.41335 0.90271 1.00000
  U10 U 0.16202 0.64180 0.20430 1.00000
  Zn1 Zn 0.88684 0.18277 0.40877 1.00000
  Zn2 Zn 0.18277 0.88684 0.90877 1.00000
  Zn3 Zn 0.11316 0.81723 0.59123 1.00000
  Zn4 Zn 0.81723 0.11316 0.09123 1.00000
  Ru1 Ru 0.90253 0.75379 0.85094 1.00000
  Ru2 Ru 0.09747 0.24621 0.14906 1.00000
  Ru3 Ru 0.75379 0.90253 0.35094 1.00000
  Ru4 Ru 0.24621 0.09747 0.64906 1.00000
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