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Pr(NdDy2)4

Alexandria ALEX

Alex-ID: agm006090973 · Space group: Pm-3m (#221)

Basic Information

Formula
Pr(NdDy2)4
Alex-ID
agm006090973
Elements
3
Sites
13
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
482.96
ų
Cell a
11.0942
Å
Cell b
11.0942
Å
Cell c
7.8458
Å
α angle
90.00
°
β angle
134.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdDy2)4
Pr
1.00 · 7.7%
Nd
4.00 · 30.8%
Dy
8.00 · 61.5%

Energy & Stability

Energy above hull
0.5230
eV/atom
Formation energy
0.5190
eV/atom
Corrected total energy
-53.9562
eV
Raw total energy
-53.9562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
20.5194
Total magnetisation
1.7557
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

Nd3Dy5 PrNd3Dy4 PrDy5

Computed at

2023-08-30 17:45:48.661066

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: agm006090973).

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 agm006090973
data_agm006090973
_cell_length_a     11.09423
_cell_length_b     11.09423
_cell_length_c     7.84577
_cell_angle_alpha  89.99998
_cell_angle_beta   134.99286
_cell_angle_gamma  120.00007
_cell_volume       482.95602
_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 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 1.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.52273 0.76137 0.28410 1.00000
  Dy2 Dy 0.47726 0.23863 0.71590 1.00000
  Dy3 Dy 0.47791 0.23896 0.23930 1.00000
  Dy4 Dy 0.99965 0.23861 0.76069 1.00000
  Dy5 Dy 0.52209 0.76104 0.76070 1.00000
  Dy6 Dy 0.99964 0.76104 0.76068 1.00000
  Dy7 Dy 0.00036 0.23896 0.23932 1.00000
  Dy8 Dy 0.00035 0.76139 0.23931 1.00000
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