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Nd(Zn5Ni)2

Alexandria ALEX

Alex-ID: agm003386201 · Space group: Fmmm (#69)

Basic Information

Formula
Nd(Zn5Ni)2
Alex-ID
agm003386201
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
200.75
ų
Cell a
5.0119
Å
Cell b
6.8189
Å
Cell c
6.7951
Å
α angle
82.21
°
β angle
68.36
°
γ angle
68.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Zn5Ni)2
Nd
1.00 · 7.7%
Zn
10.00 · 76.9%
Ni
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-32.0670
eV
Raw total energy
-32.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Zn53Ni16 NdZn9Ni2 Nd2Zn17

Computed at

2022-02-12 11:54:26.627090

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: agm003386201).

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 agm003386201
data_agm003386201
_cell_length_a     5.01190
_cell_length_b     6.81891
_cell_length_c     6.79506
_cell_angle_alpha  82.21072
_cell_angle_beta   68.35900
_cell_angle_gamma  68.43849
_cell_volume       200.75200
_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
  Zn1 Zn 0.34885 0.63577 0.66653 1.00000
  Zn2 Zn 0.65115 0.36423 0.33347 1.00000
  Zn3 Zn 0.98462 0.36423 0.66653 1.00000
  Zn4 Zn 0.01538 0.63577 0.33347 1.00000
  Zn5 Zn 0.00000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.00000 0.50000 1.00000
  Zn7 Zn 0.27809 0.23105 0.21277 1.00000
  Zn8 Zn 0.72191 0.76895 0.78723 1.00000
  Zn9 Zn 0.50914 0.76895 0.21277 1.00000
  Zn10 Zn 0.49086 0.23105 0.78723 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
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