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Nd(CuNi2)4

Alexandria ALEX

Alex-ID: agm003671971 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(CuNi2)4
Alex-ID
agm003671971
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.33
ų
Cell a
4.7196
Å
Cell b
6.3718
Å
Cell c
6.3718
Å
α angle
82.12
°
β angle
68.26
°
γ angle
68.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(CuNi2)4
Nd
1.00 · 7.7%
Cu
4.00 · 30.8%
Ni
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.0243
eV/atom
Corrected total energy
-67.9984
eV
Raw total energy
-67.9984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6716
Total magnetisation
1.7096
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

NdNi5 Ni Cu

Computed at

2022-04-28 18:06:43.780735

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: agm003671971).

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 agm003671971
data_agm003671971
_cell_length_a     4.71956
_cell_length_b     6.37181
_cell_length_c     6.37181
_cell_angle_alpha  82.11663
_cell_angle_beta   68.26297
_cell_angle_gamma  68.26297
_cell_volume       165.33271
_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
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 1.00000 0.35894 0.64106 1.00000
  Ni2 Ni 0.00000 0.64106 0.35894 1.00000
  Ni3 Ni 0.35894 0.64106 0.64106 1.00000
  Ni4 Ni 0.64106 0.35894 0.35894 1.00000
  Ni5 Ni 0.50000 0.77051 0.22949 1.00000
  Ni6 Ni 0.50000 0.22949 0.77051 1.00000
  Ni7 Ni 0.27051 0.22949 0.22949 1.00000
  Ni8 Ni 0.72949 0.77051 0.77051 1.00000
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