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NdAl5Ni2

Alexandria ALEX

Alex-ID: agm002134256 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
NdAl5Ni2
Alex-ID
agm002134256
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
135.35
ų
Cell a
3.9879
Å
Cell b
6.2954
Å
Cell c
6.2954
Å
α angle
67.91
°
β angle
71.53
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl5Ni2
Ni
2.00 · 25.0%
Nd
1.00 · 12.5%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5855
eV/atom
Corrected total energy
-39.7515
eV
Raw total energy
-39.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
3.4016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

NdAl5Ni2

Computed at

2018-05-26 22:03:27

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: agm002134256).

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 agm002134256
data_agm002134256
_cell_length_a     3.98789
_cell_length_b     6.29535
_cell_length_c     6.29535
_cell_angle_alpha  67.90909
_cell_angle_beta   71.53453
_cell_angle_gamma  71.53453
_cell_volume       135.34719
_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
  Ni1 Ni 0.76202 0.73798 0.73798 1.00000
  Ni2 Ni 0.23798 0.26202 0.26202 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.65808 0.53202 0.15183 1.00000
  Al3 Al 0.34192 0.46798 0.84817 1.00000
  Al4 Al 0.34192 0.84817 0.46798 1.00000
  Al5 Al 0.65808 0.15183 0.53202 1.00000
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