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UNbRu6

Alexandria ALEX

Alex-ID: agm070084432 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
UNbRu6
Alex-ID
agm070084432
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
492.84
ų
Cell a
6.8352
Å
Cell b
6.8352
Å
Cell c
11.1918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNbRu6
U
4.00 · 12.5%
Nb
4.00 · 12.5%
Ru
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-315.3413
eV
Raw total energy
-315.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
35.5688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

URu3 Nb3Ru5 Ru

Computed at

2025-01-05 19:13:42

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: agm070084432).

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 agm070084432
data_agm070084432
_cell_length_a     6.83521
_cell_length_b     6.83521
_cell_length_c     11.19185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.51601
_cell_volume       492.84371
_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 0.75164 0.24836 0.50000 1.00000
  U2 U 0.24836 0.75164 0.50000 1.00000
  U3 U 0.50000 0.50000 0.24666 1.00000
  U4 U 0.50000 0.50000 0.75334 1.00000
  Nb1 Nb 0.74947 0.25053 0.00000 1.00000
  Nb2 Nb 0.25053 0.74947 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.24978 1.00000
  Nb4 Nb 0.00000 0.00000 0.75022 1.00000
  Ru1 Ru 0.75206 0.24794 0.24592 1.00000
  Ru2 Ru 0.12382 0.37296 0.37264 1.00000
  Ru3 Ru 0.87618 0.62704 0.37264 1.00000
  Ru4 Ru 0.24794 0.75206 0.24592 1.00000
  Ru5 Ru 0.62704 0.87618 0.37264 1.00000
  Ru6 Ru 0.37296 0.12382 0.37264 1.00000
  Ru7 Ru 0.50000 0.50000 0.00000 1.00000
  Ru8 Ru 0.87880 0.62632 0.12241 1.00000
  Ru9 Ru 0.62632 0.87880 0.12241 1.00000
  Ru10 Ru 0.75206 0.24794 0.75408 1.00000
  Ru11 Ru 0.12120 0.37368 0.87759 1.00000
  Ru12 Ru 0.87880 0.62632 0.87759 1.00000
  Ru13 Ru 0.24794 0.75206 0.75408 1.00000
  Ru14 Ru 0.62632 0.87880 0.87759 1.00000
  Ru15 Ru 0.37368 0.12120 0.87759 1.00000
  Ru16 Ru 0.50000 0.50000 0.50000 1.00000
  Ru17 Ru 0.87618 0.62704 0.62736 1.00000
  Ru18 Ru 0.62704 0.87618 0.62736 1.00000
  Ru19 Ru 0.00000 0.00000 0.00000 1.00000
  Ru20 Ru 0.37368 0.12120 0.12241 1.00000
  Ru21 Ru 0.12120 0.37368 0.12241 1.00000
  Ru22 Ru 0.00000 0.00000 0.50000 1.00000
  Ru23 Ru 0.37296 0.12382 0.62736 1.00000
  Ru24 Ru 0.12382 0.37296 0.62736 1.00000
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