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NdNi6

Alexandria ALEX

Alex-ID: agm003299481 · Space group: Pm-3m (#221)

Basic Information

Formula
NdNi6
Alex-ID
agm003299481
Elements
2
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
148.65
ų
Cell a
5.2973
Å
Cell b
5.2973
Å
Cell c
5.2973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNi6
Nd
1.00 · 14.3%
Ni
6.00 · 85.7%

Energy & Stability

Energy above hull
1.0335
eV/atom
Formation energy
0.8007
eV/atom
Corrected total energy
-33.8706
eV
Raw total energy
-33.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0498
Total magnetisation
4.2844
μB

Additional Information

Prototype ID

AB6_21_spg221

Decomposition

NdNi5 Ni

Computed at

2022-01-17 14:36:14.989984

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: agm003299481).

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 agm003299481
data_agm003299481
_cell_length_a     5.29728
_cell_length_b     5.29728
_cell_length_c     5.29728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.64750
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.19690 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.80310 1.00000
  Ni3 Ni 0.50000 0.50000 0.19690 1.00000
  Ni4 Ni 0.50000 0.19690 0.50000 1.00000
  Ni5 Ni 0.50000 0.80310 0.50000 1.00000
  Ni6 Ni 0.80310 0.50000 0.50000 1.00000
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