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Nd3(CoNi)2

Alexandria ALEX

Alex-ID: agm011502183 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(CoNi)2
Alex-ID
agm011502183
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.65
ų
Cell a
5.6313
Å
Cell b
5.6313
Å
Cell c
7.6146
Å
α angle
66.98
°
β angle
113.02
°
γ angle
138.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(CoNi)2
Nd
3.00 · 42.9%
Co
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.1700
eV/atom
Corrected total energy
-41.3227
eV
Raw total energy
-41.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.0321
Total magnetisation
1.5000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

Nd2Co17 NdCo NdNi

Computed at

2025-06-22 10:21:14

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: agm011502183).

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 agm011502183
data_agm011502183
_cell_length_a     5.63129
_cell_length_b     5.63129
_cell_length_c     7.61460
_cell_angle_alpha  66.98237
_cell_angle_beta   113.01763
_cell_angle_gamma  138.38986
_cell_volume       145.64847
_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 0.31598 0.68402 0.35990 1.00000
  Nd2 Nd 0.68402 0.31598 0.64010 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.79897 0.20103 0.05657 1.00000
  Co2 Co 0.20103 0.79897 0.94343 1.00000
  Ni1 Ni 0.98427 0.01573 0.65665 1.00000
  Ni2 Ni 0.01573 0.98427 0.34335 1.00000
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