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Pr2Nd8Dy

Alexandria ALEX

Alex-ID: agm003517606 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd8Dy
Alex-ID
agm003517606
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.86
ų
Cell a
6.0543
Å
Cell b
9.2388
Å
Cell c
9.5561
Å
α angle
61.09
°
β angle
74.59
°
γ angle
56.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd8Dy
Pr
2.00 · 18.2%
Nd
8.00 · 72.7%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
0.1420
eV/atom
Corrected total energy
-50.7881
eV
Raw total energy
-50.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

PrNd2 PrNd3Dy4 Nd

Computed at

2022-03-17 06:07:28.710710

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: agm003517606).

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 agm003517606
data_agm003517606
_cell_length_a     6.05430
_cell_length_b     9.23883
_cell_length_c     9.55615
_cell_angle_alpha  61.09249
_cell_angle_beta   74.58812
_cell_angle_gamma  56.64895
_cell_volume       390.86079
_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 1.00000 0.30786 0.38429 1.00000
  Pr2 Pr 0.00000 0.69214 0.61571 1.00000
  Nd1 Nd 0.82234 0.09897 0.23161 1.00000
  Nd2 Nd 0.82234 0.33058 0.76839 1.00000
  Nd3 Nd 0.29669 0.42094 1.00000 1.00000
  Nd4 Nd 0.50000 0.79493 0.41013 1.00000
  Nd5 Nd 0.50000 0.20507 0.58987 1.00000
  Nd6 Nd 0.70331 0.57906 0.00000 1.00000
  Nd7 Nd 0.17766 0.66942 0.23161 1.00000
  Nd8 Nd 0.17766 0.90103 0.76839 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
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