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Pr(Nd3Dy)2

Alexandria ALEX

Alex-ID: agm003482525 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr(Nd3Dy)2
Alex-ID
agm003482525
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
314.94
ų
Cell a
6.2708
Å
Cell b
7.6155
Å
Cell c
7.6155
Å
α angle
59.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Nd3Dy)2
Pr
1.00 · 11.1%
Nd
6.00 · 66.7%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1934
eV/atom
Formation energy
0.1913
eV/atom
Corrected total energy
-40.9037
eV
Raw total energy
-40.9037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
14.1988
Total magnetisation
1.0527
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

PrNd2 PrNd3Dy4 Nd

Computed at

2022-04-25 14:28:26.891379

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: agm003482525).

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 agm003482525
data_agm003482525
_cell_length_a     6.27077
_cell_length_b     7.61550
_cell_length_c     7.61550
_cell_angle_alpha  59.99413
_cell_angle_beta   90.00310
_cell_angle_gamma  90.00310
_cell_volume       314.93623
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.29072 0.37658 0.81264 1.00000
  Nd2 Nd 0.28982 0.81217 0.81217 1.00000
  Nd3 Nd 0.29072 0.81264 0.37658 1.00000
  Nd4 Nd 0.70928 0.62342 0.18736 1.00000
  Nd5 Nd 0.71018 0.18783 0.18783 1.00000
  Nd6 Nd 0.70928 0.18736 0.62342 1.00000
  Dy1 Dy 0.78370 0.66650 0.66650 1.00000
  Dy2 Dy 0.21630 0.33350 0.33350 1.00000
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