Nd(Dy6Y)2

Alexandria ALEX

Alex-ID: agm005772543 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Nd(Dy6Y)2

Alex-ID

agm005772543

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

967.69

Å³

Cell a

6.6269

Cell b

6.6269

Cell c

24.8583

α angle

96.64

β angle

83.36

γ angle

65.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(Dy6Y)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.1109

eV/atom

Formation energy

0.1085

eV/atom

Corrected total energy

-142.6325

Raw total energy

-142.6325

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0267

DOS at Fermi level

47.5369

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

NdDy4Y NdDy8 Dy5Y

Computed at

2023-07-20 18:24:25.803696

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: agm005772543).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005772543
data_agm005772543
_cell_length_a     6.62689
_cell_length_b     6.62689
_cell_length_c     24.85835
_cell_angle_alpha  96.64460
_cell_angle_beta   83.35540
_cell_angle_gamma  65.17918
_cell_volume       967.69304
_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 0.49970 0.00030 0.00032 1.00000
  Nd2 Nd 0.00030 0.49970 0.99968 1.00000
  Dy1 Dy 0.40316 0.59829 0.79779 1.00000
  Dy2 Dy 0.90171 0.09684 0.79779 1.00000
  Dy3 Dy 0.60394 0.89606 0.86200 1.00000
  Dy4 Dy 0.05714 0.94295 0.92498 1.00000
  Dy5 Dy 0.00274 0.99823 0.33054 1.00000
  Dy6 Dy 0.44286 0.55705 0.07502 1.00000
  Dy7 Dy 0.83270 0.16799 0.55519 1.00000
  Dy8 Dy 0.50177 0.49726 0.33054 1.00000
  Dy9 Dy 0.10453 0.39547 0.86121 1.00000
  Dy10 Dy 0.89606 0.60394 0.13800 1.00000
  Dy11 Dy 0.31844 0.18156 0.57404 1.00000
  Dy12 Dy 0.66730 0.33201 0.44481 1.00000
  Dy13 Dy 0.99823 0.00274 0.66946 1.00000
  Dy14 Dy 0.18156 0.31844 0.42596 1.00000
  Dy15 Dy 0.39547 0.10453 0.13879 1.00000
  Dy16 Dy 0.68275 0.81725 0.42532 1.00000
  Dy17 Dy 0.81725 0.68275 0.57468 1.00000
  Dy18 Dy 0.09684 0.90171 0.20221 1.00000
  Dy19 Dy 0.33201 0.66730 0.55519 1.00000
  Dy20 Dy 0.49726 0.50177 0.66946 1.00000
  Dy21 Dy 0.55705 0.44286 0.92498 1.00000
  Dy22 Dy 0.59829 0.40316 0.20221 1.00000
  Dy23 Dy 0.16799 0.83270 0.44481 1.00000
  Dy24 Dy 0.94295 0.05714 0.07502 1.00000
  Y1 Y 0.54570 0.95430 0.27263 1.00000
  Y2 Y 0.04486 0.45514 0.27256 1.00000
  Y3 Y 0.95430 0.54570 0.72737 1.00000
  Y4 Y 0.45514 0.04486 0.72744 1.00000

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