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Nb6CuRu5

Alexandria ALEX

Alex-ID: agm006135014 · Space group: Immm (#71)

Basic Information

Formula
Nb6CuRu5
Alex-ID
agm006135014
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.49
ų
Cell a
4.2370
Å
Cell b
7.1056
Å
Cell c
7.6202
Å
α angle
117.79
°
β angle
106.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6CuRu5
Ru
5.00 · 41.7%
Nb
6.00 · 50.0%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-112.6031
eV
Raw total energy
-112.6031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nb5Ru3 Nb3CuRu4 Cu

Computed at

2023-09-16 17:37:21.506603

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: agm006135014).

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 agm006135014
data_agm006135014
_cell_length_a     4.23699
_cell_length_b     7.10561
_cell_length_c     7.62019
_cell_angle_alpha  117.79380
_cell_angle_beta   106.27715
_cell_angle_gamma  89.99924
_cell_volume       192.49388
_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 0.34324 0.84213 0.68425 1.00000
  Ru2 Ru 0.67251 0.67179 0.34356 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.32749 0.32821 0.65644 1.00000
  Ru5 Ru 0.65676 0.15787 0.31575 1.00000
  Nb1 Nb 0.16634 0.42074 0.33299 1.00000
  Nb2 Nb 0.16635 0.91225 0.33298 1.00000
  Nb3 Nb 0.50001 0.25483 0.00001 1.00000
  Nb4 Nb 0.49999 0.74517 0.99999 1.00000
  Nb5 Nb 0.83365 0.08775 0.66702 1.00000
  Nb6 Nb 0.83366 0.57926 0.66701 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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