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NdAl2Ni3

Alexandria ALEX

Alex-ID: agm033320331 · Space group: Cmmm (#65)

Basic Information

Formula
NdAl2Ni3
Alex-ID
agm033320331
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
93.82
ų
Cell a
5.1104
Å
Cell b
5.1104
Å
Cell c
4.0661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl2Ni3
Nd
1.00 · 16.7%
Al
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.5315
eV/atom
Corrected total energy
-32.8038
eV
Raw total energy
-32.8038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

NdAlNi2 AlNi

Computed at

2024-09-13 13:56:03.781600

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: agm033320331).

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 agm033320331
data_agm033320331
_cell_length_a     5.11039
_cell_length_b     5.11039
_cell_length_c     4.06612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.93569
_cell_volume       93.81719
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.16679 0.83321 0.00000 1.00000
  Ni2 Ni 0.83321 0.16679 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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