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Nb5Ru4Rh

Alexandria ALEX

Alex-ID: agm003639596 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb5Ru4Rh
Alex-ID
agm003639596
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.09
ų
Cell a
3.0313
Å
Cell b
3.0313
Å
Cell c
17.6400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Ru4Rh
Nb
5.00 · 50.0%
Ru
4.00 · 40.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2205
eV/atom
Corrected total energy
-97.0082
eV
Raw total energy
-97.0082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
12.6044
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Nb2Ru NbRh2 Nb6Ru5Rh

Computed at

2022-04-07 01:30:14.350285

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: agm003639596).

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 agm003639596
data_agm003639596
_cell_length_a     3.03129
_cell_length_b     3.03129
_cell_length_c     17.63997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.08880
_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 0.50000 0.50000 0.10531 1.00000
  Nb2 Nb 0.50000 0.50000 0.30245 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.69755 1.00000
  Nb5 Nb 0.50000 0.50000 0.89469 1.00000
  Ru1 Ru 0.00000 0.00000 0.20768 1.00000
  Ru2 Ru 0.00000 0.00000 0.39537 1.00000
  Ru3 Ru 0.00000 0.00000 0.60463 1.00000
  Ru4 Ru 0.00000 0.00000 0.79232 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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