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Nd6Zn2Ni

Alexandria ALEX

Alex-ID: agm003494571 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd6Zn2Ni
Alex-ID
agm003494571
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
506.28
ų
Cell a
6.3119
Å
Cell b
9.4638
Å
Cell c
8.6173
Å
α angle
90.00
°
β angle
79.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Zn2Ni
Nd
12.00 · 66.7%
Zn
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-76.2323
eV
Raw total energy
-76.2323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
21.0905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_667_spg14

Decomposition

Nd4Zn3 Nd2Zn Nd7ZnNi2

Computed at

2022-03-10 11:38:25.881637

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: agm003494571).

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 agm003494571
data_agm003494571
_cell_length_a     6.31188
_cell_length_b     9.46382
_cell_length_c     8.61731
_cell_angle_alpha  90.00000
_cell_angle_beta   79.59162
_cell_angle_gamma  90.00000
_cell_volume       506.28032
_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 0.88933 0.97171 0.21503 1.00000
  Nd2 Nd 0.90732 0.68246 0.51666 1.00000
  Nd3 Nd 0.90216 0.67977 0.95417 1.00000
  Nd4 Nd 0.59784 0.17977 0.54583 1.00000
  Nd5 Nd 0.59268 0.18246 0.98334 1.00000
  Nd6 Nd 0.61067 0.47171 0.28497 1.00000
  Nd7 Nd 0.11067 0.02829 0.78497 1.00000
  Nd8 Nd 0.09268 0.31754 0.48334 1.00000
  Nd9 Nd 0.09784 0.32023 0.04583 1.00000
  Nd10 Nd 0.40216 0.82023 0.45417 1.00000
  Nd11 Nd 0.40732 0.81754 0.01666 1.00000
  Nd12 Nd 0.38933 0.52829 0.71503 1.00000
  Zn1 Zn 0.83274 0.41107 0.78164 1.00000
  Zn2 Zn 0.66726 0.91107 0.71836 1.00000
  Zn3 Zn 0.33274 0.08893 0.28164 1.00000
  Zn4 Zn 0.16726 0.58893 0.21836 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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