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Pr2Nd8Dy3

Alexandria ALEX

Alex-ID: agm005609255 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd8Dy3
Alex-ID
agm005609255
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
453.17
ų
Cell a
6.1815
Å
Cell b
11.9009
Å
Cell c
8.9881
Å
α angle
131.46
°
β angle
72.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd8Dy3
Pr
2.00 · 15.4%
Nd
8.00 · 61.5%
Dy
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
0.1650
eV/atom
Corrected total energy
-59.4128
eV
Raw total energy
-59.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PrNd2 PrNd3Dy4 Nd

Computed at

2023-06-16 06:08:31.235667

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: agm005609255).

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 agm005609255
data_agm005609255
_cell_length_a     6.18148
_cell_length_b     11.90090
_cell_length_c     8.98813
_cell_angle_alpha  131.45521
_cell_angle_beta   72.34364
_cell_angle_gamma  90.00000
_cell_volume       453.16797
_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 0.65523 0.69161 0.38323 1.00000
  Pr2 Pr 0.34477 0.30839 0.61677 1.00000
  Nd1 Nd 0.76464 0.41665 0.83331 1.00000
  Nd2 Nd 0.23536 0.58335 0.16669 1.00000
  Nd3 Nd 0.09614 0.86104 0.72208 1.00000
  Nd4 Nd 0.90386 0.13896 0.27792 1.00000
  Nd5 Nd 0.33876 0.92376 0.32790 1.00000
  Nd6 Nd 0.33876 0.40414 0.32790 1.00000
  Nd7 Nd 0.66124 0.59586 0.67210 1.00000
  Nd8 Nd 0.66124 0.07624 0.67210 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 1.00000 0.26299 0.00000 1.00000
  Dy3 Dy 0.00000 0.73701 1.00000 1.00000
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