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Nd2Co15Cu2

Alexandria ALEX

Alex-ID: agm005548824 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Co15Cu2
Alex-ID
agm005548824
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.45
ų
Cell a
6.3317
Å
Cell b
6.3317
Å
Cell c
6.3317
Å
α angle
83.62
°
β angle
83.62
°
γ angle
83.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Co15Cu2
Nd
2.00 · 10.5%
Co
15.00 · 78.9%
Cu
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-124.7711
eV
Raw total energy
-124.7711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3721
Total magnetisation
21.7006
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Nd2Co17 NdCu2 Co

Computed at

2023-05-30 23:56:06.152257

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: agm005548824).

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 agm005548824
data_agm005548824
_cell_length_a     6.33168
_cell_length_b     6.33168
_cell_length_c     6.33168
_cell_angle_alpha  83.61939
_cell_angle_beta   83.61939
_cell_angle_gamma  83.61939
_cell_volume       249.44621
_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 0.34371 0.34371 0.34371 1.00000
  Nd2 Nd 0.65629 0.65629 0.65629 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 1.00000 0.71498 0.28502 1.00000
  Co5 Co 0.71498 0.28502 1.00000 1.00000
  Co6 Co 0.28502 0.00000 0.71498 1.00000
  Co7 Co 0.28502 0.71498 0.00000 1.00000
  Co8 Co 0.71498 1.00000 0.28502 1.00000
  Co9 Co 0.00000 0.28502 0.71498 1.00000
  Co10 Co 0.15247 0.65475 0.65475 1.00000
  Co11 Co 0.65475 0.65475 0.15247 1.00000
  Co12 Co 0.65475 0.15247 0.65475 1.00000
  Co13 Co 0.84753 0.34525 0.34525 1.00000
  Co14 Co 0.34525 0.34525 0.84753 1.00000
  Co15 Co 0.34525 0.84753 0.34525 1.00000
  Cu1 Cu 0.10009 0.10009 0.10009 1.00000
  Cu2 Cu 0.89991 0.89991 0.89991 1.00000
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