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Nd8Ni2Ru

Alexandria ALEX

Alex-ID: agm006006972 · Space group: Cm (#8)

Basic Information

Formula
Nd8Ni2Ru
Alex-ID
agm006006972
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
317.90
ų
Cell a
6.3914
Å
Cell b
7.5883
Å
Cell c
7.5883
Å
α angle
112.99
°
β angle
101.00
°
γ angle
101.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ni2Ru
Nd
8.00 · 72.7%
Ni
2.00 · 18.2%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.0612
eV/atom
Corrected total energy
-59.6953
eV
Raw total energy
-59.6953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0575
eV
DOS at Fermi level
11.3278
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

Nd5Ru2 Nd3Ni NdNi

Computed at

2023-09-27 20:20:49

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: agm006006972).

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 agm006006972
data_agm006006972
_cell_length_a     6.39140
_cell_length_b     7.58834
_cell_length_c     7.58834
_cell_angle_alpha  112.99218
_cell_angle_beta   101.00421
_cell_angle_gamma  101.00422
_cell_volume       317.89610
_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 0.59127 0.35109 0.08449 1.00000
  Nd2 Nd 0.59127 0.08449 0.35109 1.00000
  Nd3 Nd 0.17825 0.35991 0.35991 1.00000
  Nd4 Nd 0.98493 0.20028 0.79778 1.00000
  Nd5 Nd 0.98493 0.79778 0.20028 1.00000
  Nd6 Nd 0.80248 0.64448 0.64448 1.00000
  Nd7 Nd 0.36192 0.92093 0.65701 1.00000
  Nd8 Nd 0.36192 0.65701 0.92093 1.00000
  Ni1 Ni 0.48854 0.69499 0.31842 1.00000
  Ni2 Ni 0.48854 0.31842 0.69499 1.00000
  Ru1 Ru 0.16561 0.00456 0.00456 1.00000
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