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Nd(Al3Ni2)2

Alexandria ALEX

Alex-ID: agm003662096 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd(Al3Ni2)2
Alex-ID
agm003662096
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
165.98
ų
Cell a
3.9617
Å
Cell b
6.9553
Å
Cell c
6.9553
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Al3Ni2)2
Nd
1.00 · 9.1%
Al
6.00 · 54.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.5872
eV/atom
Corrected total energy
-56.8406
eV
Raw total energy
-56.8406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

NdAl5Ni2 NdAl3Ni2 AlNi

Computed at

2022-04-08 10:18:20.669989

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: agm003662096).

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 agm003662096
data_agm003662096
_cell_length_a     3.96175
_cell_length_b     6.95534
_cell_length_c     6.95534
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.97946
_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
  Al1 Al 0.00000 0.53321 0.06642 1.00000
  Al2 Al 0.50000 0.59708 0.79854 1.00000
  Al3 Al 0.00000 0.53321 0.46679 1.00000
  Al4 Al 0.00000 0.93358 0.46679 1.00000
  Al5 Al 0.50000 0.20146 0.79854 1.00000
  Al6 Al 0.50000 0.20146 0.40292 1.00000
  Ni1 Ni 0.50000 0.79030 0.58059 1.00000
  Ni2 Ni 0.50000 0.41941 0.20970 1.00000
  Ni3 Ni 0.50000 0.79030 0.20970 1.00000
  Ni4 Ni 0.00000 0.33333 0.66667 1.00000
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