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Nd2NiRuO6

Alexandria ALEX

Alex-ID: agm002365751 · Space group: C2/m (#12)

Basic Information

Formula
Nd2NiRuO6
Alex-ID
agm002365751
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.24
ų
Cell a
5.6241
Å
Cell b
5.6082
Å
Cell c
5.6013
Å
α angle
58.80
°
β angle
59.71
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NiRuO6
Ru
1.00 · 10.0%
Nd
2.00 · 20.0%
O
6.00 · 60.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-2.4869
eV/atom
Corrected total energy
-79.2225
eV
Raw total energy
-72.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
5.3974
Total magnetisation
4.0007
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

NiO Nd5(RuO6)2 Ni RuO2

Computed at

2019-02-16 21:45:45

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: agm002365751).

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 agm002365751
data_agm002365751
_cell_length_a     5.62409
_cell_length_b     5.60819
_cell_length_c     5.60130
_cell_angle_alpha  58.79753
_cell_angle_beta   59.71050
_cell_angle_gamma  59.73473
_cell_volume       123.23823
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.76801 0.74978 0.74934 1.00000
  Nd2 Nd 0.23199 0.25022 0.25066 1.00000
  O1 O 0.19377 0.81018 0.30985 1.00000
  O2 O 0.64263 0.25488 0.25578 1.00000
  O3 O 0.19227 0.31131 0.80911 1.00000
  O4 O 0.80623 0.18982 0.69015 1.00000
  O5 O 0.80773 0.68869 0.19089 1.00000
  O6 O 0.35737 0.74512 0.74422 1.00000
  Ni1 Ni 1.00000 0.00000 1.00000 1.00000
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