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Nb7Ru

Alexandria ALEX

Alex-ID: agm007899433 · Space group: R-3m (#166)

Basic Information

Formula
Nb7Ru
Alex-ID
agm007899433
Elements
2
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.43
ų
Cell a
6.5533
Å
Cell b
6.5533
Å
Cell c
6.5533
Å
α angle
89.76
°
β angle
89.76
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb7Ru
Nb
14.00 · 87.5%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.1291
eV/atom
Corrected total energy
-161.5946
eV
Raw total energy
-161.5946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_17_spg166

Decomposition

Nb7Ru

Computed at

2024-05-04 13:13:16.547866

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: agm007899433).

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 agm007899433
data_agm007899433
_cell_length_a     6.55333
_cell_length_b     6.55333
_cell_length_c     6.55333
_cell_angle_alpha  89.75679
_cell_angle_beta   89.75679
_cell_angle_gamma  89.75679
_cell_volume       281.43205
_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
  Nb1 Nb 0.37398 0.37398 0.37398 1.00000
  Nb2 Nb 0.37366 0.37366 0.87757 1.00000
  Nb3 Nb 0.37366 0.87757 0.37366 1.00000
  Nb4 Nb 0.36961 0.87900 0.87900 1.00000
  Nb5 Nb 0.12100 0.12100 0.63039 1.00000
  Nb6 Nb 0.12100 0.63039 0.12100 1.00000
  Nb7 Nb 0.12243 0.62634 0.62634 1.00000
  Nb8 Nb 0.87757 0.37366 0.37366 1.00000
  Nb9 Nb 0.87900 0.36961 0.87900 1.00000
  Nb10 Nb 0.87900 0.87900 0.36961 1.00000
  Nb11 Nb 0.63039 0.12100 0.12100 1.00000
  Nb12 Nb 0.62634 0.12243 0.62634 1.00000
  Nb13 Nb 0.62634 0.62634 0.12243 1.00000
  Nb14 Nb 0.62602 0.62602 0.62602 1.00000
  Ru1 Ru 0.12947 0.12947 0.12947 1.00000
  Ru2 Ru 0.87053 0.87053 0.87053 1.00000
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