Navigation

HEAS Data Platform · Materials Science Database

NdFe2Co3

Alexandria ALEX

Alex-ID: agm005705056 · Space group: Cmcm (#63)

Basic Information

Formula
NdFe2Co3
Alex-ID
agm005705056
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
179.66
ų
Cell a
4.6815
Å
Cell b
6.2574
Å
Cell c
6.2574
Å
α angle
101.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdFe2Co3
Nd
2.00 · 16.7%
Fe
4.00 · 33.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
0.0277
eV/atom
Corrected total energy
-85.8056
eV
Raw total energy
-85.8056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
15.1980
Total magnetisation
13.6544
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Nd2Fe2Co15 Fe4Co3 NdCo

Computed at

2023-08-17 17:47:32.905210

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: agm005705056).

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 agm005705056
data_agm005705056
_cell_length_a     4.68147
_cell_length_b     6.25736
_cell_length_c     6.25736
_cell_angle_alpha  101.44434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.65652
_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 0.25000 0.31531 0.31531 1.00000
  Nd2 Nd 0.75000 0.68469 0.68469 1.00000
  Fe1 Fe 0.50000 0.78846 0.21154 1.00000
  Fe2 Fe 0.00000 0.78846 0.21154 1.00000
  Fe3 Fe 0.00000 0.21154 0.78846 1.00000
  Fe4 Fe 0.50000 0.21154 0.78846 1.00000
  Co1 Co 0.75000 0.46241 0.06051 1.00000
  Co2 Co 0.75000 0.06051 0.46241 1.00000
  Co3 Co 0.25000 0.53759 0.93949 1.00000
  Co4 Co 0.75000 0.06544 0.06544 1.00000
  Co5 Co 0.25000 0.93456 0.93456 1.00000
  Co6 Co 0.25000 0.93949 0.53759 1.00000
Get direct link