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Nd12DyY6

Alexandria ALEX

Alex-ID: agm006116847 · Space group: R-3m (#166)

Basic Information

Formula
Nd12DyY6
Alex-ID
agm006116847
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
694.75
ų
Cell a
9.8727
Å
Cell b
9.8727
Å
Cell c
9.8727
Å
α angle
111.03
°
β angle
111.03
°
γ angle
111.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12DyY6
Nd
12.00 · 63.2%
Dy
1.00 · 5.3%
Y
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4109
eV/atom
Formation energy
0.4064
eV/atom
Corrected total energy
-92.9298
eV
Raw total energy
-92.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.6940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_228_spg166

Decomposition

Nd3(DyY2)2 Nd NdY2

Computed at

2023-08-30 04:01:27.474274

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: agm006116847).

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 agm006116847
data_agm006116847
_cell_length_a     9.87272
_cell_length_b     9.87272
_cell_length_c     9.87272
_cell_angle_alpha  111.03012
_cell_angle_beta   111.03013
_cell_angle_gamma  111.03012
_cell_volume       694.74801
_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 0.89046 0.10954 0.50000 1.00000
  Nd2 Nd 0.25889 0.00281 0.25889 1.00000
  Nd3 Nd 0.25889 0.25889 0.00281 1.00000
  Nd4 Nd 0.99719 0.74111 0.74111 1.00000
  Nd5 Nd 0.74111 0.74111 0.99719 1.00000
  Nd6 Nd 0.74111 0.99719 0.74111 1.00000
  Nd7 Nd 0.50000 0.89046 0.10954 1.00000
  Nd8 Nd 0.10954 0.50000 0.89046 1.00000
  Nd9 Nd 0.10954 0.89046 0.50000 1.00000
  Nd10 Nd 0.50000 0.10954 0.89046 1.00000
  Nd11 Nd 0.89046 0.50000 0.10954 1.00000
  Nd12 Nd 0.00281 0.25889 0.25889 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.64611 0.26594 0.64611 1.00000
  Y2 Y 0.64611 0.64611 0.26594 1.00000
  Y3 Y 0.26594 0.64611 0.64611 1.00000
  Y4 Y 0.35389 0.35389 0.73406 1.00000
  Y5 Y 0.35389 0.73406 0.35389 1.00000
  Y6 Y 0.73406 0.35389 0.35389 1.00000
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