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PrNd(Dy2Ho)2

Alexandria ALEX

Alex-ID: agm004866435 · Space group: Imma (#74)

Basic Information

Formula
PrNd(Dy2Ho)2
Alex-ID
agm004866435
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
535.28
ų
Cell a
9.5202
Å
Cell b
9.5202
Å
Cell c
11.8307
Å
α angle
128.42
°
β angle
128.42
°
γ angle
88.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd(Dy2Ho)2
Pr
2.00 · 12.5%
Nd
2.00 · 12.5%
Dy
8.00 · 50.0%
Ho
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4284
eV/atom
Formation energy
0.4242
eV/atom
Corrected total energy
-67.4688
eV
Raw total energy
-67.4688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
36.9188
Total magnetisation
4.7862
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Pr3NdDy4 PrDyHo4 NdDy4Ho PrNd3Dy4

Computed at

2023-01-28 14:16:02.268863

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: agm004866435).

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 agm004866435
data_agm004866435
_cell_length_a     9.52024
_cell_length_b     9.52024
_cell_length_c     11.83074
_cell_angle_alpha  128.41660
_cell_angle_beta   128.41663
_cell_angle_gamma  88.34922
_cell_volume       535.28298
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.99999 0.00000 1.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00001 1.00000
  Nd2 Nd 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.25587 0.74696 0.00122 1.00000
  Dy2 Dy 0.75304 0.24414 0.49878 1.00000
  Dy3 Dy 0.24696 0.75585 0.50122 1.00000
  Dy4 Dy 0.74415 0.25304 0.99878 1.00000
  Dy5 Dy 0.74661 0.75101 0.00290 1.00000
  Dy6 Dy 0.74899 0.75339 0.49710 1.00000
  Dy7 Dy 0.25101 0.24662 0.50290 1.00000
  Dy8 Dy 0.25338 0.24899 0.99710 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 1.00000 1.00000
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