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Pr6Nd3Y

Alexandria ALEX

Alex-ID: agm017189620 · Space group: P-1 (#2)

Basic Information

Formula
Pr6Nd3Y
Alex-ID
agm017189620
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
356.22
ų
Cell a
6.3836
Å
Cell b
6.4039
Å
Cell c
9.7773
Å
α angle
102.55
°
β angle
108.98
°
γ angle
99.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd3Y
Pr
6.00 · 60.0%
Nd
3.00 · 30.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-49.3220
eV
Raw total energy
-49.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
16.4538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1953_spg12

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2025-03-07 22:08:16

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: agm017189620).

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 agm017189620
data_agm017189620
_cell_length_a     6.38359
_cell_length_b     6.40394
_cell_length_c     9.77726
_cell_angle_alpha  102.55243
_cell_angle_beta   108.98265
_cell_angle_gamma  99.75825
_cell_volume       356.21536
_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 0.19984 0.50009 0.89916 1.00000
  Pr2 Pr 0.40049 0.49982 0.30115 1.00000
  Pr3 Pr 0.80016 0.49991 0.10084 1.00000
  Pr4 Pr 0.59951 0.50018 0.69885 1.00000
  Pr5 Pr 0.19845 0.99981 0.40000 1.00000
  Pr6 Pr 0.80155 0.00019 0.60000 1.00000
  Nd1 Nd 0.60049 0.00197 0.20036 1.00000
  Nd2 Nd 0.39951 0.99803 0.79964 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
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