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NdAl7Ni2

Alexandria ALEX

Alex-ID: agm003508477 · Space group: Cmmm (#65)

Basic Information

Formula
NdAl7Ni2
Alex-ID
agm003508477
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.79
ų
Cell a
4.4037
Å
Cell b
6.6729
Å
Cell c
6.6729
Å
α angle
102.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl7Ni2
Nd
1.00 · 10.0%
Al
7.00 · 70.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2951
eV/atom
Formation energy
-0.2050
eV/atom
Corrected total energy
-44.6091
eV
Raw total energy
-44.6091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
6.5268
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C7_232_spg65

Decomposition

Al3Ni Al3Ni2 Nd4Al23Ni6

Computed at

2022-03-12 16:01:25.826561

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: agm003508477).

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 agm003508477
data_agm003508477
_cell_length_a     4.40369
_cell_length_b     6.67286
_cell_length_c     6.67288
_cell_angle_alpha  102.01640
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.78757
_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 0.67151 0.32849 1.00000
  Al2 Al 0.00000 0.32849 0.67151 1.00000
  Al3 Al 0.50000 0.10029 0.35709 1.00000
  Al4 Al 0.50000 0.89971 0.64291 1.00000
  Al5 Al 0.50000 0.35709 0.10029 1.00000
  Al6 Al 0.50000 0.64291 0.89971 1.00000
  Al7 Al 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.73444 0.26556 1.00000
  Ni2 Ni 0.50000 0.26556 0.73444 1.00000
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