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Pr3NdDy2

Alexandria ALEX

Alex-ID: agm005589508 · Space group: Fddd (#70)

Basic Information

Formula
Pr3NdDy2
Alex-ID
agm005589508
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
413.31
ų
Cell a
7.3043
Å
Cell b
6.3216
Å
Cell c
12.1174
Å
α angle
110.32
°
β angle
90.00
°
γ angle
125.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdDy2
Pr
6.00 · 50.0%
Nd
2.00 · 16.7%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-56.4241
eV
Raw total energy
-56.4241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
17.4429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2331_spg70

Decomposition

Pr3NdDy4 PrNd3Dy4 Pr

Computed at

2023-08-24 09:56:40.247569

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: agm005589508).

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 agm005589508
data_agm005589508
_cell_length_a     7.30434
_cell_length_b     6.32157
_cell_length_c     12.11736
_cell_angle_alpha  110.31661
_cell_angle_beta   89.99958
_cell_angle_gamma  125.29135
_cell_volume       413.31406
_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 0.37463 1.00000 0.75000 1.00000
  Pr2 Pr 0.62537 0.00000 0.25000 1.00000
  Pr3 Pr 0.95797 0.66624 0.91619 1.00000
  Pr4 Pr 0.29172 0.33376 0.58381 1.00000
  Pr5 Pr 0.70828 0.66624 0.41619 1.00000
  Pr6 Pr 0.04203 0.33376 0.08381 1.00000
  Nd1 Nd 0.12546 1.00000 0.25000 1.00000
  Nd2 Nd 0.87454 0.00000 0.75000 1.00000
  Dy1 Dy 0.20934 0.66793 0.41788 1.00000
  Dy2 Dy 0.45860 0.66794 0.91789 1.00000
  Dy3 Dy 0.54140 0.33206 0.08211 1.00000
  Dy4 Dy 0.79066 0.33207 0.58212 1.00000
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