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Nb2SiRu3

Alexandria ALEX

Alex-ID: agm002382425 · Space group: R-3m (#166)

Basic Information

Formula
Nb2SiRu3
Alex-ID
agm002382425
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
91.41
ų
Cell a
4.8706
Å
Cell b
4.8706
Å
Cell c
4.8706
Å
α angle
65.47
°
β angle
65.47
°
γ angle
65.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2SiRu3
Ru
3.00 · 50.0%
Nb
2.00 · 33.3%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.3396
eV/atom
Corrected total energy
-55.4274
eV
Raw total energy
-55.4274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
5.4870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

NbSiRu Nb3Ru5 Nb2SiRu5

Computed at

2019-05-18 01:35:12

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: agm002382425).

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 agm002382425
data_agm002382425
_cell_length_a     4.87057
_cell_length_b     4.87061
_cell_length_c     4.87061
_cell_angle_alpha  65.46521
_cell_angle_beta   65.46532
_cell_angle_gamma  65.46532
_cell_volume       91.41241
_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 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.62320 0.62320 0.62320 1.00000
  Nb2 Nb 0.37680 0.37680 0.37680 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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