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Pr3NdY

Alexandria ALEX

Alex-ID: agm003705291 · Space group: R-3 (#148)

Basic Information

Formula
Pr3NdY
Alex-ID
agm003705291
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
372.90
ų
Cell a
6.9471
Å
Cell b
6.9471
Å
Cell c
9.7820
Å
α angle
69.20
°
β angle
69.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdY
Pr
6.00 · 60.0%
Nd
2.00 · 20.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
0.2643
eV/atom
Corrected total energy
-48.5312
eV
Raw total energy
-48.5312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.7472
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC3_5786_spg166

Decomposition

Pr3NdY4 Pr3Nd3Y2 Pr

Computed at

2022-04-18 04:05:38.003887

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: agm003705291).

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 agm003705291
data_agm003705291
_cell_length_a     6.94708
_cell_length_b     6.94708
_cell_length_c     9.78199
_cell_angle_alpha  69.20071
_cell_angle_beta   69.20071
_cell_angle_gamma  60.00000
_cell_volume       372.89923
_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 0.23087 0.25090 0.77099 1.00000
  Pr2 Pr 0.74724 0.23087 0.77099 1.00000
  Pr3 Pr 0.74910 0.25276 0.22901 1.00000
  Pr4 Pr 0.25276 0.76913 0.22901 1.00000
  Pr5 Pr 0.76913 0.74910 0.22901 1.00000
  Pr6 Pr 0.25090 0.74724 0.77099 1.00000
  Nd1 Nd 0.30487 0.30487 0.08540 1.00000
  Nd2 Nd 0.69513 0.69513 0.91460 1.00000
  Y1 Y 0.18648 0.18648 0.44057 1.00000
  Y2 Y 0.81352 0.81352 0.55943 1.00000
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