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UNb5Ru6

Alexandria ALEX

Alex-ID: agm006137828 · Space group: Cmmm (#65)

Basic Information

Formula
UNb5Ru6
Alex-ID
agm006137828
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.01
ų
Cell a
4.3547
Å
Cell b
7.0820
Å
Cell c
6.8091
Å
α angle
90.00
°
β angle
71.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNb5Ru6
Ru
6.00 · 50.0%
Nb
5.00 · 41.7%
U
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.2152
eV/atom
Corrected total energy
-119.8740
eV
Raw total energy
-119.8740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5637
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Nb5Ru3 URu3

Computed at

2023-09-18 00:38:14.635202

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: agm006137828).

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 agm006137828
data_agm006137828
_cell_length_a     4.35474
_cell_length_b     7.08203
_cell_length_c     6.80910
_cell_angle_alpha  90.00012
_cell_angle_beta   71.38361
_cell_angle_gamma  90.00010
_cell_volume       199.00752
_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
  Ru1 Ru 0.83371 0.72742 0.33260 1.00000
  Ru2 Ru 0.83371 0.27258 0.33260 1.00000
  Ru3 Ru 0.50000 0.25879 0.00000 1.00000
  Ru4 Ru 0.50000 0.74121 1.00000 1.00000
  Ru5 Ru 0.16629 0.72742 0.66740 1.00000
  Ru6 Ru 0.16629 0.27258 0.66740 1.00000
  Nb1 Nb 0.66711 0.50000 0.66603 1.00000
  Nb2 Nb 0.32011 1.00000 0.36001 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.67989 0.00000 0.63999 1.00000
  Nb5 Nb 0.33289 0.50000 0.33397 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
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