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NaYb9Ru2

Alexandria ALEX

Alex-ID: agm101737482 · Space group: P6/mmm (#191)

Basic Information

Formula
NaYb9Ru2
Alex-ID
agm101737482
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
399.89
ų
Cell a
10.4173
Å
Cell b
10.4173
Å
Cell c
4.2550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaYb9Ru2
Na
1.00 · 8.3%
Yb
9.00 · 75.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-34.2006
eV
Raw total energy
-34.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
117.0441
Total magnetisation
2.0239
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Yb3Ru Na Yb

Computed at

2025-05-20 10:14:48

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: agm101737482).

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 agm101737482
data_agm101737482
_cell_length_a     10.41731
_cell_length_b     10.41731
_cell_length_c     4.25502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       399.89255
_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 0.00000 0.00000 0.00000 1.00000
  Yb1 Yb 0.21777 0.78223 0.50000 1.00000
  Yb2 Yb 0.00000 0.50000 0.00000 1.00000
  Yb3 Yb 0.50000 0.50000 0.00000 1.00000
  Yb4 Yb 0.21777 0.43554 0.50000 1.00000
  Yb5 Yb 0.78223 0.21777 0.50000 1.00000
  Yb6 Yb 0.43554 0.21777 0.50000 1.00000
  Yb7 Yb 0.78223 0.56446 0.50000 1.00000
  Yb8 Yb 0.50000 0.00000 0.00000 1.00000
  Yb9 Yb 0.56446 0.78223 0.50000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.00000 1.00000
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