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Nd6Ni2Ru

Alexandria ALEX

Alex-ID: agm005696700 · Space group: Immm (#71)

Basic Information

Formula
Nd6Ni2Ru
Alex-ID
agm005696700
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.89
ų
Cell a
8.4959
Å
Cell b
8.4959
Å
Cell c
8.4959
Å
α angle
109.18
°
β angle
108.54
°
γ angle
110.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ni2Ru
Nd
12.00 · 66.7%
Ni
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-102.0757
eV
Raw total energy
-102.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
17.8738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Nd5Ru2 Nd3Ni NdNi

Computed at

2023-07-08 22:14:35.723629

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: agm005696700).

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 agm005696700
data_agm005696700
_cell_length_a     8.49590
_cell_length_b     8.49590
_cell_length_c     8.49590
_cell_angle_alpha  109.18337
_cell_angle_beta   108.54160
_cell_angle_gamma  110.69630
_cell_volume       471.89265
_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
  Nd1 Nd 0.42803 0.25767 0.17036 1.00000
  Nd2 Nd 0.57197 0.74233 0.82964 1.00000
  Nd3 Nd 0.91268 0.74233 0.17036 1.00000
  Nd4 Nd 0.08732 0.25767 0.82964 1.00000
  Nd5 Nd 0.17973 0.73325 0.91298 1.00000
  Nd6 Nd 0.82027 0.26675 0.08702 1.00000
  Nd7 Nd 0.82027 0.73325 0.55352 1.00000
  Nd8 Nd 0.17973 0.26675 0.44648 1.00000
  Nd9 Nd 0.31594 0.98394 0.66800 1.00000
  Nd10 Nd 0.68406 0.01606 0.33200 1.00000
  Nd11 Nd 0.68406 0.35206 0.66800 1.00000
  Nd12 Nd 0.31594 0.64794 0.33200 1.00000
  Ni1 Ni 0.50000 0.38303 0.88303 1.00000
  Ni2 Ni 0.50000 0.61697 0.11697 1.00000
  Ni3 Ni 0.31743 0.00000 0.31743 1.00000
  Ni4 Ni 0.68257 1.00000 0.68257 1.00000
  Ru1 Ru 1.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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