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Pr4Nd4Dy3

Alexandria ALEX

Alex-ID: agm009359646 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr4Nd4Dy3
Alex-ID
agm009359646
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.70
ų
Cell a
6.3162
Å
Cell b
6.3162
Å
Cell c
17.1516
Å
α angle
89.98
°
β angle
89.98
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd4Dy3
Pr
4.00 · 36.4%
Nd
4.00 · 36.4%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-51.8349
eV
Raw total energy
-51.8349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3162
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

PrNd2 PrNd3Dy4 Pr

Computed at

2024-05-12 17:59:07.599476

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: agm009359646).

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 agm009359646
data_agm009359646
_cell_length_a     6.31623
_cell_length_b     6.31623
_cell_length_c     17.15164
_cell_angle_alpha  89.98142
_cell_angle_beta   89.98142
_cell_angle_gamma  33.70469
_cell_volume       379.70482
_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 0.72656 0.72656 0.59093 1.00000
  Pr2 Pr 0.27344 0.27344 0.40907 1.00000
  Pr3 Pr 0.09200 0.09200 0.13798 1.00000
  Pr4 Pr 0.90800 0.90800 0.86202 1.00000
  Nd1 Nd 0.45545 0.45545 0.68105 1.00000
  Nd2 Nd 0.36342 0.36342 0.04661 1.00000
  Nd3 Nd 0.63658 0.63658 0.95339 1.00000
  Nd4 Nd 0.54455 0.54455 0.31895 1.00000
  Dy1 Dy 0.18096 0.18096 0.77149 1.00000
  Dy2 Dy 0.81904 0.81904 0.22851 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
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