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Pr3Nd2Y

Alexandria ALEX

Alex-ID: agm082103262 · Space group: Fddd (#70)

Basic Information

Formula
Pr3Nd2Y
Alex-ID
agm082103262
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
423.03
ų
Cell a
12.2255
Å
Cell b
11.6683
Å
Cell c
6.3610
Å
α angle
79.46
°
β angle
69.77
°
γ angle
30.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Y
Pr
6.00 · 50.0%
Nd
4.00 · 33.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
0.0104
eV/atom
Corrected total energy
-60.5950
eV
Raw total energy
-60.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.7894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_866_spg15

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2025-04-01 23:30:36

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: agm082103262).

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 agm082103262
data_agm082103262
_cell_length_a     12.22547
_cell_length_b     11.66833
_cell_length_c     6.36097
_cell_angle_alpha  79.46149
_cell_angle_beta   69.77283
_cell_angle_gamma  30.76568
_cell_volume       423.02921
_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 0.91695 0.91695 0.58305 1.00000
  Pr2 Pr 0.58305 0.58305 0.91695 1.00000
  Pr3 Pr 0.66695 0.66695 0.33305 1.00000
  Pr4 Pr 0.33305 0.33305 0.66695 1.00000
  Pr5 Pr 0.50000 0.50000 0.50000 1.00000
  Pr6 Pr 0.75000 0.75000 0.75000 1.00000
  Nd1 Nd 0.16657 0.16657 0.83343 1.00000
  Nd2 Nd 0.83343 0.83343 0.16657 1.00000
  Nd3 Nd 0.41657 0.41657 0.08343 1.00000
  Nd4 Nd 0.08343 0.08343 0.41657 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.25000 0.25000 0.25000 1.00000
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