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Nd2Zn2NiPd5

Alexandria ALEX

Alex-ID: agm005140225 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2Zn2NiPd5
Alex-ID
agm005140225
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
358.58
ų
Cell a
3.8351
Å
Cell b
9.6694
Å
Cell c
9.6694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn2NiPd5
Nd
4.00 · 20.0%
Zn
4.00 · 20.0%
Ni
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
-0.5110
eV/atom
Corrected total energy
-97.9183
eV
Raw total energy
-97.9183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
6.7089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Nd6Zn4Pd13 Nd4ZnPd12 NdNi5 ZnPd

Computed at

2022-07-15 02:26:04.247863

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: agm005140225).

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 agm005140225
data_agm005140225
_cell_length_a     3.83513
_cell_length_b     9.66944
_cell_length_c     9.66944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.57722
_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 0.68052 0.18052 1.00000
  Nd2 Nd 0.00000 0.31948 0.81948 1.00000
  Nd3 Nd 0.00000 0.18052 0.31948 1.00000
  Nd4 Nd 0.00000 0.81948 0.68052 1.00000
  Zn1 Zn 0.00000 0.11831 0.61831 1.00000
  Zn2 Zn 0.00000 0.88169 0.38169 1.00000
  Zn3 Zn 0.00000 0.61831 0.88169 1.00000
  Zn4 Zn 0.00000 0.38169 0.11831 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20036 0.06168 1.00000
  Pd2 Pd 0.50000 0.79964 0.93832 1.00000
  Pd3 Pd 0.50000 0.06168 0.79964 1.00000
  Pd4 Pd 0.50000 0.70036 0.43832 1.00000
  Pd5 Pd 0.50000 0.93832 0.20036 1.00000
  Pd6 Pd 0.50000 0.29964 0.56168 1.00000
  Pd7 Pd 0.50000 0.56168 0.70036 1.00000
  Pd8 Pd 0.50000 0.43832 0.29964 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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