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Pr12Nd2Dy5

Alexandria ALEX

Alex-ID: agm003372345 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Nd2Dy5
Alex-ID
agm003372345
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
664.22
ų
Cell a
11.8493
Å
Cell b
10.8710
Å
Cell c
6.3003
Å
α angle
100.49
°
β angle
90.00
°
γ angle
123.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Nd2Dy5
Pr
12.00 · 63.2%
Nd
2.00 · 10.5%
Dy
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
0.0978
eV/atom
Corrected total energy
-88.1129
eV
Raw total energy
-88.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

Pr3NdDy4 PrNd3Dy4 Pr

Computed at

2022-02-07 10:56:17.653120

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: agm003372345).

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 agm003372345
data_agm003372345
_cell_length_a     11.84931
_cell_length_b     10.87097
_cell_length_c     6.30026
_cell_angle_alpha  100.48634
_cell_angle_beta   90.00000
_cell_angle_gamma  123.02451
_cell_volume       664.21588
_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 0.12195 0.24390 0.99793 1.00000
  Pr2 Pr 0.06098 0.60339 0.79941 1.00000
  Pr3 Pr 0.54241 0.60339 0.79941 1.00000
  Pr4 Pr 0.14562 0.79200 0.38469 1.00000
  Pr5 Pr 0.64638 0.79200 0.38469 1.00000
  Pr6 Pr 0.44304 0.88608 0.72633 1.00000
  Pr7 Pr 0.55696 0.11392 0.27367 1.00000
  Pr8 Pr 0.85438 0.20800 0.61531 1.00000
  Pr9 Pr 0.35362 0.20800 0.61531 1.00000
  Pr10 Pr 0.93902 0.39661 0.20059 1.00000
  Pr11 Pr 0.45759 0.39661 0.20059 1.00000
  Pr12 Pr 0.87805 0.75610 0.00207 1.00000
  Nd1 Nd 0.77224 0.00000 0.00000 1.00000
  Nd2 Nd 0.22776 1.00000 1.00000 1.00000
  Dy1 Dy 0.21410 0.42821 0.54932 1.00000
  Dy2 Dy 0.32167 0.64334 0.14237 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.67833 0.35666 0.85763 1.00000
  Dy5 Dy 0.78590 0.57179 0.45068 1.00000
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