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Pr2Nd6Y

Alexandria ALEX

Alex-ID: agm027873376 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd6Y
Alex-ID
agm027873376
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.53
ų
Cell a
8.2144
Å
Cell b
8.2144
Å
Cell c
8.2332
Å
α angle
72.53
°
β angle
107.47
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd6Y
Pr
2.00 · 22.2%
Nd
6.00 · 66.7%
Y
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-44.5178
eV
Raw total energy
-44.5178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_76_spg2

Decomposition

PrNd2 Pr3Nd3Y2 Nd

Computed at

2025-03-02 05:48:50

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: agm027873376).

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 agm027873376
data_agm027873376
_cell_length_a     8.21441
_cell_length_b     8.21441
_cell_length_c     8.23316
_cell_angle_alpha  72.53259
_cell_angle_beta   107.46741
_cell_angle_gamma  143.08531
_cell_volume       316.52751
_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 0.66608 0.33392 0.00018 1.00000
  Pr2 Pr 0.33392 0.66608 0.99982 1.00000
  Nd1 Nd 0.22185 0.77815 0.33331 1.00000
  Nd2 Nd 0.77815 0.22185 0.66669 1.00000
  Nd3 Nd 0.44427 0.55573 0.66592 1.00000
  Nd4 Nd 0.55573 0.44427 0.33408 1.00000
  Nd5 Nd 0.11083 0.88917 0.66735 1.00000
  Nd6 Nd 0.88917 0.11083 0.33265 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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