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PrNd6Y

Alexandria ALEX

Alex-ID: agm020909977 · Space group: C2/m (#12)

Basic Information

Formula
PrNd6Y
Alex-ID
agm020909977
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
560.34
ų
Cell a
7.3341
Å
Cell b
7.3341
Å
Cell c
12.7216
Å
α angle
73.36
°
β angle
106.64
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd6Y
Pr
2.00 · 12.5%
Nd
12.00 · 75.0%
Y
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
0.0124
eV/atom
Corrected total energy
-79.5638
eV
Raw total energy
-79.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
21.3281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1350_spg12

Decomposition

PrNd3Y4 Pr3Nd3Y2 Nd

Computed at

2025-03-09 09:53:38

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: agm020909977).

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 agm020909977
data_agm020909977
_cell_length_a     7.33410
_cell_length_b     7.33410
_cell_length_c     12.72161
_cell_angle_alpha  73.36462
_cell_angle_beta   106.63538
_cell_angle_gamma  119.80027
_cell_volume       560.34450
_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 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.24992 0.25033 0.24960 1.00000
  Nd2 Nd 0.74967 0.75008 0.24960 1.00000
  Nd3 Nd 0.25033 0.24992 0.75040 1.00000
  Nd4 Nd 0.75008 0.74967 0.75040 1.00000
  Nd5 Nd 0.74958 0.25042 0.24880 1.00000
  Nd6 Nd 0.74993 0.25007 0.75017 1.00000
  Nd7 Nd 0.25007 0.74993 0.24983 1.00000
  Nd8 Nd 0.25042 0.74958 0.75120 1.00000
  Nd9 Nd 0.00000 0.00000 0.50000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Nd11 Nd 0.50000 0.00000 0.00000 1.00000
  Nd12 Nd 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
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