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Pr3Nd8Y3

Alexandria ALEX

Alex-ID: agm005690042 · Space group: Immm (#71)

Basic Information

Formula
Pr3Nd8Y3
Alex-ID
agm005690042
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
493.94
ų
Cell a
5.8043
Å
Cell b
9.9179
Å
Cell c
9.9179
Å
α angle
102.16
°
β angle
72.99
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd8Y3
Pr
3.00 · 21.4%
Nd
8.00 · 57.1%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
0.0979
eV/atom
Corrected total energy
-70.5492
eV
Raw total energy
-70.5492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
20.6720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrNd3Y4 Pr3Nd3Y2 Nd

Computed at

2023-06-29 11:40:29.430867

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: agm005690042).

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 agm005690042
data_agm005690042
_cell_length_a     5.80426
_cell_length_b     9.91795
_cell_length_c     9.91795
_cell_angle_alpha  102.15939
_cell_angle_beta   72.99187
_cell_angle_gamma  72.99188
_cell_volume       493.94409
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.81853 0.18147 1.00000
  Pr3 Pr 1.00000 0.18147 0.81853 1.00000
  Nd1 Nd 0.65929 0.11867 0.56208 1.00000
  Nd2 Nd 0.34071 0.88133 0.43792 1.00000
  Nd3 Nd 0.65929 0.56208 0.11867 1.00000
  Nd4 Nd 0.34071 0.43792 0.88133 1.00000
  Nd5 Nd 0.83820 0.76523 0.55920 1.00000
  Nd6 Nd 0.16180 0.23477 0.44080 1.00000
  Nd7 Nd 0.83820 0.55920 0.76523 1.00000
  Nd8 Nd 0.16180 0.44080 0.23477 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.80087 0.19890 0.19890 1.00000
  Y3 Y 0.19913 0.80110 0.80110 1.00000
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