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Pr6Nd8Dy

Alexandria ALEX

Alex-ID: agm003699343 · Space group: R-3 (#148)

Basic Information

Formula
Pr6Nd8Dy
Alex-ID
agm003699343
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
537.05
ų
Cell a
9.3603
Å
Cell b
9.3603
Å
Cell c
8.9051
Å
α angle
58.29
°
β angle
58.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd8Dy
Pr
6.00 · 40.0%
Nd
8.00 · 53.3%
Dy
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
0.1108
eV/atom
Corrected total energy
-69.8245
eV
Raw total energy
-69.8245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

PrNd2 PrNd3Dy4 Pr

Computed at

2022-04-13 13:36:31.976028

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: agm003699343).

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 agm003699343
data_agm003699343
_cell_length_a     9.36030
_cell_length_b     9.36030
_cell_length_c     8.90514
_cell_angle_alpha  58.29432
_cell_angle_beta   58.29432
_cell_angle_gamma  60.00000
_cell_volume       537.04931
_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 0.46054 0.90219 0.87588 1.00000
  Pr2 Pr 0.09781 0.23861 0.12412 1.00000
  Pr3 Pr 0.23861 0.53946 0.12412 1.00000
  Pr4 Pr 0.76139 0.46054 0.87588 1.00000
  Pr5 Pr 0.90219 0.76139 0.87588 1.00000
  Pr6 Pr 0.53946 0.09781 0.12412 1.00000
  Nd1 Nd 0.24827 0.28444 0.58039 1.00000
  Nd2 Nd 0.71556 0.11310 0.41961 1.00000
  Nd3 Nd 0.11310 0.75173 0.41961 1.00000
  Nd4 Nd 0.57747 0.57747 0.26758 1.00000
  Nd5 Nd 0.42253 0.42253 0.73242 1.00000
  Nd6 Nd 0.88690 0.24827 0.58039 1.00000
  Nd7 Nd 0.28444 0.88690 0.58039 1.00000
  Nd8 Nd 0.75173 0.71556 0.41961 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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