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Nd2AlFe2Co5

Alexandria ALEX

Alex-ID: agm005144430 · Space group: P4/mbm (#127)

Basic Information

Formula
Nd2AlFe2Co5
Alex-ID
agm005144430
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
308.86
ų
Cell a
3.3362
Å
Cell b
9.6217
Å
Cell c
9.6217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AlFe2Co5
Nd
4.00 · 20.0%
Al
2.00 · 10.0%
Fe
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
0.0679
eV/atom
Corrected total energy
-130.3113
eV
Raw total energy
-130.3113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7042
Total magnetisation
20.5198
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Nd2Fe2Co15 Fe4Co3 NdCo AlFeCo2

Computed at

2022-07-14 12:05:17.439117

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: agm005144430).

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 agm005144430
data_agm005144430
_cell_length_a     3.33621
_cell_length_b     9.62170
_cell_length_c     9.62170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.85658
_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 0.00000 0.67952 0.17952 1.00000
  Nd2 Nd 0.00000 0.32048 0.82048 1.00000
  Nd3 Nd 0.00000 0.17952 0.32048 1.00000
  Nd4 Nd 0.00000 0.82048 0.67952 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.12121 0.62121 1.00000
  Fe2 Fe 0.00000 0.87879 0.37879 1.00000
  Fe3 Fe 0.00000 0.62121 0.87879 1.00000
  Fe4 Fe 0.00000 0.37879 0.12121 1.00000
  Co1 Co 0.50000 0.20579 0.05713 1.00000
  Co2 Co 0.50000 0.79421 0.94287 1.00000
  Co3 Co 0.50000 0.05713 0.79421 1.00000
  Co4 Co 0.50000 0.70579 0.44287 1.00000
  Co5 Co 0.50000 0.94287 0.20579 1.00000
  Co6 Co 0.50000 0.29421 0.55713 1.00000
  Co7 Co 0.50000 0.55713 0.70579 1.00000
  Co8 Co 0.50000 0.44287 0.29421 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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