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Nb5RuPtRh2

Alexandria ALEX

Alex-ID: agm005175847 · Space group: I4/mcm (#140)

Basic Information

Formula
Nb5RuPtRh2
Alex-ID
agm005175847
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
318.85
ų
Cell a
6.4219
Å
Cell b
6.4219
Å
Cell c
8.9665
Å
α angle
110.98
°
β angle
110.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5RuPtRh2
Nb
10.00 · 55.6%
Ru
2.00 · 11.1%
Pt
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3788
eV/atom
Formation energy
-0.0413
eV/atom
Corrected total energy
-161.5737
eV
Raw total energy
-161.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nb2PtRh Nb4PtRh3 Nb2Ru

Computed at

2023-01-16 12:24:56.870751

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: agm005175847).

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 agm005175847
data_agm005175847
_cell_length_a     6.42187
_cell_length_b     6.42187
_cell_length_c     8.96649
_cell_angle_alpha  110.98379
_cell_angle_beta   110.98379
_cell_angle_gamma  90.00000
_cell_volume       318.85457
_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 0.91301 0.41301 0.28580 1.00000
  Nb2 Nb 0.62720 0.12720 0.71420 1.00000
  Nb3 Nb 0.08699 0.58699 0.71420 1.00000
  Nb4 Nb 0.12720 0.08699 0.71420 1.00000
  Nb5 Nb 0.58699 0.62720 0.71420 1.00000
  Nb6 Nb 0.87280 0.91301 0.28580 1.00000
  Nb7 Nb 0.41301 0.37280 0.28580 1.00000
  Nb8 Nb 0.37280 0.87280 0.28580 1.00000
  Nb9 Nb 0.50000 0.50000 0.00000 1.00000
  Nb10 Nb 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.25000 0.25000 0.50000 1.00000
  Ru2 Ru 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.13180 0.36820 0.00000 1.00000
  Rh2 Rh 0.63180 0.13180 0.00000 1.00000
  Rh3 Rh 0.36820 0.86820 1.00000 1.00000
  Rh4 Rh 0.86820 0.63180 0.00000 1.00000
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