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Nd(Dy3Co)2

Alexandria ALEX

Alex-ID: agm005706866 · Space group: Immm (#71)

Basic Information

Formula
Nd(Dy3Co)2
Alex-ID
agm005706866
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
476.31
ų
Cell a
8.5278
Å
Cell b
8.5278
Å
Cell c
8.5278
Å
α angle
108.05
°
β angle
107.78
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Dy3Co)2
Nd
2.00 · 11.1%
Dy
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.0429
eV/atom
Corrected total energy
-94.0567
eV
Raw total energy
-94.0567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
21.5280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Dy3Co Nd

Computed at

2023-07-06 21:17:06.065299

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: agm005706866).

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 agm005706866
data_agm005706866
_cell_length_a     8.52778
_cell_length_b     8.52778
_cell_length_c     8.52778
_cell_angle_alpha  108.05072
_cell_angle_beta   107.78057
_cell_angle_gamma  112.62938
_cell_volume       476.30781
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.47852 0.29094 0.18758 1.00000
  Dy2 Dy 0.52148 0.70906 0.81242 1.00000
  Dy3 Dy 0.89664 0.70906 0.18758 1.00000
  Dy4 Dy 0.10336 0.29094 0.81242 1.00000
  Dy5 Dy 0.22034 0.76476 0.98509 1.00000
  Dy6 Dy 0.77966 0.23524 0.01491 1.00000
  Dy7 Dy 0.77966 0.76476 0.54442 1.00000
  Dy8 Dy 0.22034 0.23524 0.45558 1.00000
  Dy9 Dy 0.31519 0.99721 0.68202 1.00000
  Dy10 Dy 0.68481 0.00279 0.31798 1.00000
  Dy11 Dy 0.68481 0.36683 0.68202 1.00000
  Dy12 Dy 0.31519 0.63317 0.31798 1.00000
  Co1 Co 0.50000 0.38768 0.88768 1.00000
  Co2 Co 0.50000 0.61232 0.11232 1.00000
  Co3 Co 0.32969 1.00000 0.32969 1.00000
  Co4 Co 0.67031 0.00000 0.67031 1.00000
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