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NdDy2Co

Alexandria ALEX

Alex-ID: agm005652218 · Space group: Pnma (#62)

Basic Information

Formula
NdDy2Co
Alex-ID
agm005652218
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
422.47
ų
Cell a
6.3582
Å
Cell b
6.9780
Å
Cell c
9.5219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2Co
Nd
4.00 · 25.0%
Dy
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.1235
eV/atom
Corrected total energy
-86.3904
eV
Raw total energy
-86.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
18.5078
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_280_spg62

Decomposition

Dy5Co2 DyCo Nd

Computed at

2023-07-11 22:41:28.384191

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: agm005652218).

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 agm005652218
data_agm005652218
_cell_length_a     6.35825
_cell_length_b     6.97803
_cell_length_c     9.52187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.46636
_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 0.63965 0.54377 0.25000 1.00000
  Nd2 Nd 0.86035 0.04377 0.25000 1.00000
  Nd3 Nd 0.36035 0.45623 0.75000 1.00000
  Nd4 Nd 0.13965 0.95623 0.75000 1.00000
  Dy1 Dy 0.17621 0.67099 0.06915 1.00000
  Dy2 Dy 0.32379 0.17099 0.43085 1.00000
  Dy3 Dy 0.82379 0.32901 0.56915 1.00000
  Dy4 Dy 0.67621 0.82901 0.93085 1.00000
  Dy5 Dy 0.82379 0.32901 0.93085 1.00000
  Dy6 Dy 0.67621 0.82901 0.56915 1.00000
  Dy7 Dy 0.17621 0.67099 0.43085 1.00000
  Dy8 Dy 0.32379 0.17099 0.06915 1.00000
  Co1 Co 0.06178 0.38611 0.25000 1.00000
  Co2 Co 0.43822 0.88611 0.25000 1.00000
  Co3 Co 0.93822 0.61389 0.75000 1.00000
  Co4 Co 0.56178 0.11389 0.75000 1.00000
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