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Nd2Cu(Ni4B)3

Alexandria ALEX

Alex-ID: agm004499451 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Cu(Ni4B)3
Alex-ID
agm004499451
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.58
ų
Cell a
6.7476
Å
Cell b
6.7476
Å
Cell c
6.7476
Å
α angle
65.14
°
β angle
65.14
°
γ angle
65.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Cu(Ni4B)3
Nd
2.00 · 11.1%
Cu
1.00 · 5.6%
Ni
12.00 · 66.7%
B
3.00 · 16.7%

Energy & Stability

Energy above hull
0.3556
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-102.8651
eV
Raw total energy
-102.8651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Nd(Ni2B)6 NdNi5 NdNi4B Cu

Computed at

2022-06-21 11:21:21.905244

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: agm004499451).

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 agm004499451
data_agm004499451
_cell_length_a     6.74756
_cell_length_b     6.74756
_cell_length_c     6.74756
_cell_angle_alpha  65.13836
_cell_angle_beta   65.13836
_cell_angle_gamma  65.13836
_cell_volume       241.57797
_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 0.60129 0.60129 0.60129 1.00000
  Nd2 Nd 0.39871 0.39871 0.39871 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.27730 0.27730 0.88635 1.00000
  Ni2 Ni 0.87025 0.87025 0.39956 1.00000
  Ni3 Ni 0.39956 0.87025 0.87025 1.00000
  Ni4 Ni 0.88635 0.27730 0.27730 1.00000
  Ni5 Ni 0.87025 0.39956 0.87025 1.00000
  Ni6 Ni 0.27730 0.88635 0.27730 1.00000
  Ni7 Ni 0.72270 0.72270 0.11365 1.00000
  Ni8 Ni 0.12975 0.12975 0.60044 1.00000
  Ni9 Ni 0.60044 0.12975 0.12975 1.00000
  Ni10 Ni 0.11365 0.72270 0.72270 1.00000
  Ni11 Ni 0.12975 0.60044 0.12975 1.00000
  Ni12 Ni 0.72270 0.11365 0.72270 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
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