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Nb4Ru3Pt2

Alexandria ALEX

Alex-ID: agm005666853 · Space group: C2/m (#12)

Basic Information

Formula
Nb4Ru3Pt2
Alex-ID
agm005666853
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.63
ų
Cell a
3.9888
Å
Cell b
4.9088
Å
Cell c
8.4974
Å
α angle
73.64
°
β angle
90.00
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Ru3Pt2
Nb
4.00 · 44.4%
Ru
3.00 · 33.3%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-83.2272
eV
Raw total energy
-83.2272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
7.3482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_847_spg12

Decomposition

Nb3Ru5 Nb5Ru3 NbPt

Computed at

2023-06-27 11:39:59.214156

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: agm005666853).

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 agm005666853
data_agm005666853
_cell_length_a     3.98879
_cell_length_b     4.90878
_cell_length_c     8.49741
_cell_angle_alpha  73.64178
_cell_angle_beta   89.99874
_cell_angle_gamma  66.02861
_cell_volume       144.62803
_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 0.66268 0.67463 0.89123 1.00000
  Nb2 Nb 0.01564 0.96871 0.33667 1.00000
  Nb3 Nb 0.98436 0.03129 0.66333 1.00000
  Nb4 Nb 0.33732 0.32537 0.10877 1.00000
  Ru1 Ru 0.33832 0.32338 0.45196 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.66168 0.67662 0.54804 1.00000
  Pt1 Pt 0.32671 0.34656 0.77294 1.00000
  Pt2 Pt 0.67329 0.65344 0.22706 1.00000
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