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PrNd5Dy12

Alexandria ALEX

Alex-ID: agm062907754 · Space group: C2/m (#12)

Basic Information

Formula
PrNd5Dy12
Alex-ID
agm062907754
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
589.51
ų
Cell a
6.2675
Å
Cell b
6.2675
Å
Cell c
17.4560
Å
α angle
86.60
°
β angle
93.40
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd5Dy12
Pr
1.00 · 5.6%
Nd
5.00 · 27.8%
Dy
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-83.8943
eV
Raw total energy
-83.8943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
24.2171
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Nd3Dy5 PrNd3Dy4 PrDy5

Computed at

2024-12-23 10:38:48

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: agm062907754).

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 agm062907754
data_agm062907754
_cell_length_a     6.26752
_cell_length_b     6.26752
_cell_length_c     17.45602
_cell_angle_alpha  86.59831
_cell_angle_beta   93.40169
_cell_angle_gamma  59.97805
_cell_volume       589.50782
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16664 0.16664 0.50000 1.00000
  Nd3 Nd 0.83336 0.83336 0.50000 1.00000
  Nd4 Nd 0.66667 0.66667 0.00000 1.00000
  Nd5 Nd 0.33333 0.33333 0.00000 1.00000
  Dy1 Dy 0.11074 0.88926 0.33166 1.00000
  Dy2 Dy 0.88926 0.11074 0.66834 1.00000
  Dy3 Dy 0.39021 0.60979 0.16846 1.00000
  Dy4 Dy 0.60979 0.39021 0.83154 1.00000
  Dy5 Dy 0.05660 0.27702 0.16846 1.00000
  Dy6 Dy 0.27702 0.05660 0.83154 1.00000
  Dy7 Dy 0.72298 0.94340 0.16846 1.00000
  Dy8 Dy 0.94340 0.72298 0.83154 1.00000
  Dy9 Dy 0.22257 0.44411 0.66833 1.00000
  Dy10 Dy 0.55589 0.77743 0.66833 1.00000
  Dy11 Dy 0.44411 0.22257 0.33167 1.00000
  Dy12 Dy 0.77743 0.55589 0.33167 1.00000
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