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Nd2Zn2CdNi5

Alexandria ALEX

Alex-ID: agm005136276 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2Zn2CdNi5
Alex-ID
agm005136276
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
332.98
ų
Cell a
3.6668
Å
Cell b
9.5293
Å
Cell c
9.5293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn2CdNi5
Nd
4.00 · 20.0%
Zn
4.00 · 20.0%
Cd
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-87.1778
eV
Raw total energy
-87.1778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

NdCd2 Nd2CdNi2 NdZn2Ni3 NdZnNi4

Computed at

2022-07-15 02:28:54.521928

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: agm005136276).

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 agm005136276
data_agm005136276
_cell_length_a     3.66684
_cell_length_b     9.52930
_cell_length_c     9.52930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.97620
_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 0.68224 0.18224 1.00000
  Nd2 Nd 0.00000 0.31776 0.81776 1.00000
  Nd3 Nd 0.00000 0.18224 0.31776 1.00000
  Nd4 Nd 0.00000 0.81776 0.68224 1.00000
  Zn1 Zn 0.00000 0.11315 0.61315 1.00000
  Zn2 Zn 0.00000 0.88685 0.38685 1.00000
  Zn3 Zn 0.00000 0.61315 0.88685 1.00000
  Zn4 Zn 0.00000 0.38685 0.11315 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.21645 0.06230 1.00000
  Ni2 Ni 0.50000 0.78355 0.93770 1.00000
  Ni3 Ni 0.50000 0.06230 0.78355 1.00000
  Ni4 Ni 0.50000 0.71645 0.43770 1.00000
  Ni5 Ni 0.50000 0.93770 0.21645 1.00000
  Ni6 Ni 0.50000 0.28355 0.56230 1.00000
  Ni7 Ni 0.50000 0.56230 0.71645 1.00000
  Ni8 Ni 0.50000 0.43770 0.28355 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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