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Pr12Nd6Dy

Alexandria ALEX

Alex-ID: agm006117857 · Space group: R-3m (#166)

Basic Information

Formula
Pr12Nd6Dy
Alex-ID
agm006117857
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
695.58
ų
Cell a
10.0430
Å
Cell b
10.0430
Å
Cell c
10.0430
Å
α angle
112.05
°
β angle
112.05
°
γ angle
112.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Nd6Dy
Pr
12.00 · 63.2%
Nd
6.00 · 31.6%
Dy
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
0.2947
eV/atom
Corrected total energy
-85.0454
eV
Raw total energy
-85.0454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.0837
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C12_163_spg166

Decomposition

PrNd2 PrNd3Dy4 Pr

Computed at

2023-08-26 08:41:17.042545

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: agm006117857).

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 agm006117857
data_agm006117857
_cell_length_a     10.04303
_cell_length_b     10.04303
_cell_length_c     10.04303
_cell_angle_alpha  112.04685
_cell_angle_beta   112.04685
_cell_angle_gamma  112.04685
_cell_volume       695.58186
_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
  Pr1 Pr 0.87995 0.12005 0.50000 1.00000
  Pr2 Pr 0.27190 0.91242 0.27190 1.00000
  Pr3 Pr 0.27190 0.27190 0.91242 1.00000
  Pr4 Pr 0.08758 0.72810 0.72810 1.00000
  Pr5 Pr 0.72810 0.72810 0.08758 1.00000
  Pr6 Pr 0.72810 0.08758 0.72810 1.00000
  Pr7 Pr 0.50000 0.87995 0.12005 1.00000
  Pr8 Pr 0.12005 0.50000 0.87995 1.00000
  Pr9 Pr 0.12005 0.87995 0.50000 1.00000
  Pr10 Pr 0.50000 0.12005 0.87995 1.00000
  Pr11 Pr 0.87995 0.50000 0.12005 1.00000
  Pr12 Pr 0.91242 0.27190 0.27190 1.00000
  Nd1 Nd 0.72960 0.47919 0.72960 1.00000
  Nd2 Nd 0.72960 0.72960 0.47919 1.00000
  Nd3 Nd 0.47919 0.72960 0.72960 1.00000
  Nd4 Nd 0.27040 0.27040 0.52081 1.00000
  Nd5 Nd 0.27040 0.52081 0.27040 1.00000
  Nd6 Nd 0.52081 0.27040 0.27040 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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