Navigation

HEAS Data Platform · Materials Science Database

PrNd8Dy5

Alexandria ALEX

Alex-ID: agm006111981 · Space group: P1 (#1)

Basic Information

Formula
PrNd8Dy5
Alex-ID
agm006111981
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
488.59
ų
Cell a
8.7214
Å
Cell b
8.6923
Å
Cell c
8.6806
Å
α angle
113.21
°
β angle
98.55
°
γ angle
117.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd8Dy5
Pr
1.00 · 7.1%
Nd
8.00 · 57.1%
Dy
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
0.1648
eV/atom
Corrected total energy
-63.6739
eV
Raw total energy
-63.6739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
18.7127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

Nd3Dy5 PrNd3Dy4 Nd

Computed at

2023-08-11 08:03:17.080390

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: agm006111981).

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 agm006111981
data_agm006111981
_cell_length_a     8.72138
_cell_length_b     8.69234
_cell_length_c     8.68057
_cell_angle_alpha  113.20798
_cell_angle_beta   98.55125
_cell_angle_gamma  117.74875
_cell_volume       488.59259
_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 0.16098 0.51471 0.53545 1.00000
  Nd1 Nd 0.21474 0.72955 0.10791 1.00000
  Nd2 Nd 0.10108 0.23666 0.74701 1.00000
  Nd3 Nd 0.67754 0.24876 0.32431 1.00000
  Nd4 Nd 0.69412 0.45581 0.93775 1.00000
  Nd5 Nd 0.47751 0.53606 0.23744 1.00000
  Nd6 Nd 0.52817 0.78798 0.90623 1.00000
  Nd7 Nd 0.35679 0.24579 0.47057 1.00000
  Nd8 Nd 0.05049 0.77767 0.43367 1.00000
  Dy1 Dy 0.95041 0.24741 0.06863 1.00000
  Dy2 Dy 0.86670 0.96965 0.27845 1.00000
  Dy3 Dy 0.80255 0.74056 0.69839 1.00000
  Dy4 Dy 0.57579 0.98660 0.59559 1.00000
  Dy5 Dy 0.29313 0.02279 0.90859 1.00000
Get direct link