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Nd2ZnNi5Ir2

Alexandria ALEX

Alex-ID: agm005140197 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2ZnNi5Ir2
Alex-ID
agm005140197
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
326.97
ų
Cell a
3.6498
Å
Cell b
9.4649
Å
Cell c
9.4649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZnNi5Ir2
Nd
4.00 · 20.0%
Zn
2.00 · 10.0%
Ni
10.00 · 50.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2954
eV/atom
Formation energy
-0.1215
eV/atom
Corrected total energy
-117.3589
eV
Raw total energy
-117.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
18.1677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

NdZnNi4 NdNi4Ir NdIr2 ZnNi

Computed at

2022-07-15 02:35:16.337153

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: agm005140197).

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 agm005140197
data_agm005140197
_cell_length_a     3.64983
_cell_length_b     9.46490
_cell_length_c     9.46490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.96775
_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 0.67112 0.17112 1.00000
  Nd2 Nd 0.00000 0.32888 0.82888 1.00000
  Nd3 Nd 0.00000 0.17112 0.32888 1.00000
  Nd4 Nd 0.00000 0.82888 0.67112 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.18874 0.05776 1.00000
  Ni2 Ni 0.50000 0.81126 0.94224 1.00000
  Ni3 Ni 0.50000 0.05776 0.81126 1.00000
  Ni4 Ni 0.50000 0.68874 0.44224 1.00000
  Ni5 Ni 0.50000 0.94224 0.18874 1.00000
  Ni6 Ni 0.50000 0.31126 0.55776 1.00000
  Ni7 Ni 0.50000 0.55776 0.68874 1.00000
  Ni8 Ni 0.50000 0.44224 0.31126 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.12926 0.62926 1.00000
  Ir2 Ir 0.00000 0.87074 0.37074 1.00000
  Ir3 Ir 0.00000 0.62926 0.87074 1.00000
  Ir4 Ir 0.00000 0.37074 0.12926 1.00000
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