Navigation

HEAS Data Platform · Materials Science Database

NdCo3Ni2

Alexandria ALEX

Alex-ID: agm033546080 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NdCo3Ni2
Alex-ID
agm033546080
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
85.65
ų
Cell a
4.9686
Å
Cell b
4.9686
Å
Cell c
3.9448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCo3Ni2
Nd
1.00 · 16.7%
Co
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.0939
eV/atom
Corrected total energy
-38.2750
eV
Raw total energy
-38.2750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.6260
Total magnetisation
4.9295
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

Nd3Ni4 Nd15Ni32 Co

Computed at

2024-09-13 13:13:53.102697

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: agm033546080).

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 agm033546080
data_agm033546080
_cell_length_a     4.96856
_cell_length_b     4.96856
_cell_length_c     3.94480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.41264
_cell_volume       85.65314
_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 0.50000 0.00000 1.00000
  Co1 Co 0.15591 0.84409 0.00000 1.00000
  Co2 Co 0.84409 0.15591 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
Get direct link