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Pr3NdDy6

Alexandria ALEX

Alex-ID: agm005969948 · Space group: R-3 (#148)

Basic Information

Formula
Pr3NdDy6
Alex-ID
agm005969948
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
337.86
ų
Cell a
9.9783
Å
Cell b
9.9783
Å
Cell c
6.9672
Å
α angle
44.27
°
β angle
44.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdDy6
Pr
3.00 · 30.0%
Nd
1.00 · 10.0%
Dy
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2973
eV/atom
Formation energy
0.2936
eV/atom
Corrected total energy
-43.8104
eV
Raw total energy
-43.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
21.1300
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Pr3NdDy4 PrNd3Dy4 PrDy5

Computed at

2023-09-20 07:28:31

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: agm005969948).

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 agm005969948
data_agm005969948
_cell_length_a     9.97830
_cell_length_b     9.97830
_cell_length_c     6.96720
_cell_angle_alpha  44.26729
_cell_angle_beta   44.26730
_cell_angle_gamma  60.00000
_cell_volume       337.86294
_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 0.35073 0.35073 0.94780 1.00000
  Pr2 Pr 0.60094 0.60094 0.19718 1.00000
  Pr3 Pr 0.10015 0.10015 0.69956 1.00000
  Nd1 Nd 0.85067 0.85067 0.44798 1.00000
  Dy1 Dy 0.92550 0.60007 0.20126 1.00000
  Dy2 Dy 0.27317 0.92550 0.20126 1.00000
  Dy3 Dy 0.60007 0.27317 0.20126 1.00000
  Dy4 Dy 0.09889 0.42611 0.70124 1.00000
  Dy5 Dy 0.77376 0.09889 0.70124 1.00000
  Dy6 Dy 0.42611 0.77376 0.70124 1.00000
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