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Pr8Nd3Y

Alexandria ALEX

Alex-ID: agm060051696 · Space group: P1 (#1)

Basic Information

Formula
Pr8Nd3Y
Alex-ID
agm060051696
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
429.04
ų
Cell a
6.4025
Å
Cell b
7.3863
Å
Cell c
9.7854
Å
α angle
79.22
°
β angle
77.60
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Nd3Y
Pr
8.00 · 66.7%
Nd
3.00 · 25.0%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-58.8644
eV
Raw total energy
-58.8644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
19.4054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_271_spg71

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2025-02-26 06:20:16

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: agm060051696).

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 agm060051696
data_agm060051696
_cell_length_a     6.40251
_cell_length_b     7.38628
_cell_length_c     9.78543
_cell_angle_alpha  79.22465
_cell_angle_beta   77.59844
_cell_angle_gamma  73.31808
_cell_volume       429.03888
_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 0.70776 0.87615 0.12390 1.00000
  Pr2 Pr 0.20760 0.37456 0.62560 1.00000
  Pr3 Pr 0.20803 0.70882 0.29055 1.00000
  Pr4 Pr 0.70750 0.20808 0.79243 1.00000
  Pr5 Pr 0.20875 0.54145 0.95850 1.00000
  Pr6 Pr 0.20813 0.87500 0.62565 1.00000
  Pr7 Pr 0.70885 0.04157 0.45854 1.00000
  Pr8 Pr 0.71079 0.37419 0.12463 1.00000
  Nd1 Nd 0.70646 0.70913 0.79243 1.00000
  Nd2 Nd 0.20923 0.20766 0.29125 1.00000
  Nd3 Nd 0.70845 0.54178 0.45827 1.00000
  Y1 Y 0.20845 0.04160 0.95824 1.00000
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