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Nd2Zn2Cu5Ni

Alexandria ALEX

Alex-ID: agm005138792 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2Zn2Cu5Ni
Alex-ID
agm005138792
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
333.96
ų
Cell a
3.2378
Å
Cell b
10.1560
Å
Cell c
10.1560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn2Cu5Ni
Nd
4.00 · 20.0%
Zn
4.00 · 20.0%
Cu
10.00 · 50.0%
Ni
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-77.0730
eV
Raw total energy
-77.0730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

NdCu4Ni NdZn2Cu3 Nd3(ZnNi3)2 NdCu2

Computed at

2022-07-15 02:49:28.517601

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: agm005138792).

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 agm005138792
data_agm005138792
_cell_length_a     3.23782
_cell_length_b     10.15600
_cell_length_c     10.15600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.96317
_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 0.67601 0.17601 1.00000
  Nd2 Nd 0.00000 0.32399 0.82399 1.00000
  Nd3 Nd 0.00000 0.17601 0.32399 1.00000
  Nd4 Nd 0.00000 0.82399 0.67601 1.00000
  Zn1 Zn 0.00000 0.12630 0.62630 1.00000
  Zn2 Zn 0.00000 0.87370 0.37370 1.00000
  Zn3 Zn 0.00000 0.62630 0.87370 1.00000
  Zn4 Zn 0.00000 0.37370 0.12630 1.00000
  Cu1 Cu 0.50000 0.18081 0.05275 1.00000
  Cu2 Cu 0.50000 0.81919 0.94725 1.00000
  Cu3 Cu 0.50000 0.05275 0.81919 1.00000
  Cu4 Cu 0.50000 0.68081 0.44725 1.00000
  Cu5 Cu 0.50000 0.94725 0.18081 1.00000
  Cu6 Cu 0.50000 0.31919 0.55275 1.00000
  Cu7 Cu 0.50000 0.55275 0.68081 1.00000
  Cu8 Cu 0.50000 0.44725 0.31919 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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