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Nd6Dy12Th

Alexandria ALEX

Alex-ID: agm006115569 · Space group: R-3m (#166)

Basic Information

Formula
Nd6Dy12Th
Alex-ID
agm006115569
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
643.62
ų
Cell a
8.7666
Å
Cell b
8.7666
Å
Cell c
8.7666
Å
α angle
99.33
°
β angle
99.33
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Dy12Th
Nd
6.00 · 31.6%
Dy
12.00 · 63.2%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2291
eV/atom
Formation energy
0.2244
eV/atom
Corrected total energy
-87.0382
eV
Raw total energy
-87.0382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
31.8745
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Nd2Dy7 Nd3Dy5 DyTh

Computed at

2023-08-26 01:26:27.794457

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: agm006115569).

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 agm006115569
data_agm006115569
_cell_length_a     8.76665
_cell_length_b     8.76665
_cell_length_c     8.76665
_cell_angle_alpha  99.33422
_cell_angle_beta   99.33422
_cell_angle_gamma  99.33422
_cell_volume       643.61825
_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 0.90065 0.34170 0.90065 1.00000
  Nd2 Nd 0.90065 0.90065 0.34170 1.00000
  Nd3 Nd 0.34170 0.90065 0.90065 1.00000
  Nd4 Nd 0.09935 0.09935 0.65830 1.00000
  Nd5 Nd 0.09935 0.65830 0.09935 1.00000
  Nd6 Nd 0.65830 0.09935 0.09935 1.00000
  Dy1 Dy 0.75555 0.24445 0.50000 1.00000
  Dy2 Dy 0.34951 0.07816 0.34951 1.00000
  Dy3 Dy 0.34951 0.34951 0.07816 1.00000
  Dy4 Dy 0.92184 0.65049 0.65049 1.00000
  Dy5 Dy 0.65049 0.65049 0.92184 1.00000
  Dy6 Dy 0.65049 0.92184 0.65049 1.00000
  Dy7 Dy 0.50000 0.75555 0.24445 1.00000
  Dy8 Dy 0.24445 0.50000 0.75555 1.00000
  Dy9 Dy 0.24445 0.75555 0.50000 1.00000
  Dy10 Dy 0.50000 0.24445 0.75555 1.00000
  Dy11 Dy 0.75555 0.50000 0.24445 1.00000
  Dy12 Dy 0.07816 0.34951 0.34951 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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