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Nd4Cu2Ni5

Alexandria ALEX

Alex-ID: agm005658211 · Space group: P2/m (#10)

Basic Information

Formula
Nd4Cu2Ni5
Alex-ID
agm005658211
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.17
ų
Cell a
4.0833
Å
Cell b
6.6733
Å
Cell c
7.7147
Å
α angle
91.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cu2Ni5
Nd
4.00 · 36.4%
Cu
2.00 · 18.2%
Ni
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.2255
eV/atom
Corrected total energy
-58.8091
eV
Raw total energy
-58.8091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
8.4992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_870_spg10

Decomposition

Nd3Ni4 Nd3Cu2Ni7 NdCu2

Computed at

2023-06-22 07:17:25.722835

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: agm005658211).

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 agm005658211
data_agm005658211
_cell_length_a     4.08332
_cell_length_b     6.67334
_cell_length_c     7.71473
_cell_angle_alpha  91.31556
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.16629
_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 0.50000 0.73946 0.62526 1.00000
  Nd2 Nd 0.50000 0.24641 0.88093 1.00000
  Nd3 Nd 0.50000 0.26054 0.37474 1.00000
  Nd4 Nd 0.50000 0.75359 0.11907 1.00000
  Cu1 Cu 0.00000 0.09167 0.63620 1.00000
  Cu2 Cu 0.00000 0.90833 0.36380 1.00000
  Ni1 Ni 0.00000 0.53853 0.32871 1.00000
  Ni2 Ni 0.00000 0.14540 0.12075 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.85460 0.87925 1.00000
  Ni5 Ni 0.00000 0.46147 0.67129 1.00000
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