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Pr7NdDy4

Alexandria ALEX

Alex-ID: agm003669871 · Space group: C2/m (#12)

Basic Information

Formula
Pr7NdDy4
Alex-ID
agm003669871
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.75
ų
Cell a
6.0840
Å
Cell b
9.8268
Å
Cell c
8.7005
Å
α angle
61.76
°
β angle
69.53
°
γ angle
71.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7NdDy4
Pr
7.00 · 58.3%
Nd
1.00 · 8.3%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
0.2026
eV/atom
Corrected total energy
-54.2442
eV
Raw total energy
-54.2442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.1112
Total magnetisation
0.1178
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Pr3NdDy4 Pr

Computed at

2022-04-20 13:29:21.150709

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: agm003669871).

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 agm003669871
data_agm003669871
_cell_length_a     6.08403
_cell_length_b     9.82684
_cell_length_c     8.70049
_cell_angle_alpha  61.76175
_cell_angle_beta   69.53489
_cell_angle_gamma  71.96717
_cell_volume       422.74659
_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 0.78637 0.88489 0.54237 1.00000
  Pr2 Pr 0.21363 0.11511 0.45763 1.00000
  Pr3 Pr 0.08662 0.54816 0.27860 1.00000
  Pr4 Pr 0.91338 0.45184 0.72140 1.00000
  Pr5 Pr 0.21445 0.75920 0.81190 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.78555 0.24080 0.18810 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.57004 0.30163 0.55829 1.00000
  Dy2 Dy 0.42996 0.69837 0.44171 1.00000
  Dy3 Dy 0.66909 0.62027 0.04156 1.00000
  Dy4 Dy 0.33091 0.37973 0.95844 1.00000
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