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Na2Nb2Ru15

Alexandria ALEX

Alex-ID: agm008643133 · Space group: R-3m (#166)

Basic Information

Formula
Na2Nb2Ru15
Alex-ID
agm008643133
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.80
ų
Cell a
6.7695
Å
Cell b
6.7695
Å
Cell c
6.7695
Å
α angle
83.00
°
β angle
83.00
°
γ angle
83.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Nb2Ru15
Na
2.00 · 10.5%
Nb
2.00 · 10.5%
Ru
15.00 · 78.9%

Energy & Stability

Energy above hull
0.4923
eV/atom
Formation energy
0.4266
eV/atom
Corrected total energy
-153.8099
eV
Raw total energy
-153.8099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1749
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B2C15_32_spg166

Decomposition

Nb3Ru5 Na Ru

Computed at

2024-07-10 22:34:45.165895

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: agm008643133).

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 agm008643133
data_agm008643133
_cell_length_a     6.76952
_cell_length_b     6.76952
_cell_length_c     6.76952
_cell_angle_alpha  82.99714
_cell_angle_beta   82.99714
_cell_angle_gamma  82.99714
_cell_volume       303.80220
_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
  Na1 Na 0.09046 0.09046 0.09046 1.00000
  Na2 Na 0.90954 0.90954 0.90954 1.00000
  Nb1 Nb 0.35746 0.35746 0.35746 1.00000
  Nb2 Nb 0.64254 0.64254 0.64254 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.00000 0.63785 0.36215 1.00000
  Ru5 Ru 0.63785 0.36215 0.00000 1.00000
  Ru6 Ru 0.36215 0.00000 0.63785 1.00000
  Ru7 Ru 0.36215 0.63785 0.00000 1.00000
  Ru8 Ru 0.63785 0.00000 0.36215 1.00000
  Ru9 Ru 0.00000 0.36215 0.63785 1.00000
  Ru10 Ru 0.20470 0.67547 0.67547 1.00000
  Ru11 Ru 0.67547 0.67547 0.20470 1.00000
  Ru12 Ru 0.67547 0.20470 0.67547 1.00000
  Ru13 Ru 0.79530 0.32453 0.32453 1.00000
  Ru14 Ru 0.32453 0.32453 0.79530 1.00000
  Ru15 Ru 0.32453 0.79530 0.32453 1.00000
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