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Na2Nd2RuO6

Alexandria ALEX

Alex-ID: agm004580774 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Nd2RuO6
Alex-ID
agm004580774
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.01
ų
Cell a
5.9557
Å
Cell b
5.9557
Å
Cell c
5.8947
Å
α angle
96.61
°
β angle
96.61
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Nd2RuO6
Na
2.00 · 18.2%
Nd
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-2.4660
eV/atom
Corrected total energy
-78.3342
eV
Raw total energy
-74.1204
eV

Electronic Structure

Indirect band gap
0.0003
eV
Direct band gap
0.0148
eV
DOS at Fermi level
5.8381
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na3RuO4 Nd5(RuO6)2 Nd2O3 Ru

Computed at

2022-06-24 17:28:25.929417

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: agm004580774).

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 agm004580774
data_agm004580774
_cell_length_a     5.95567
_cell_length_b     5.95567
_cell_length_c     5.89472
_cell_angle_alpha  96.60836
_cell_angle_beta   96.60836
_cell_angle_gamma  120.10495
_cell_volume       176.00976
_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 0.86569 0.13431 0.00000 1.00000
  Na2 Na 0.13431 0.86569 0.00000 1.00000
  Nd1 Nd 0.33781 0.66219 0.50000 1.00000
  Nd2 Nd 0.66219 0.33781 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75745 0.75745 0.70441 1.00000
  O2 O 0.03409 0.33613 0.68998 1.00000
  O3 O 0.24255 0.24255 0.29559 1.00000
  O4 O 0.33613 0.03409 0.68998 1.00000
  O5 O 0.96591 0.66387 0.31002 1.00000
  O6 O 0.66387 0.96591 0.31002 1.00000
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