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PrNd3Y

Alexandria ALEX

Alex-ID: agm003705290 · Space group: C2/m (#12)

Basic Information

Formula
PrNd3Y
Alex-ID
agm003705290
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.87
ų
Cell a
3.6652
Å
Cell b
10.3908
Å
Cell c
9.6944
Å
α angle
74.50
°
β angle
100.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Y
Pr
2.00 · 20.0%
Nd
6.00 · 60.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-50.9587
eV
Raw total energy
-50.9587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
15.1092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1382_spg12

Decomposition

PrNd3Y4 Pr3Nd3Y2 Nd

Computed at

2022-04-18 04:20:29.551385

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: agm003705290).

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 agm003705290
data_agm003705290
_cell_length_a     3.66519
_cell_length_b     10.39079
_cell_length_c     9.69437
_cell_angle_alpha  74.50251
_cell_angle_beta   100.89659
_cell_angle_gamma  90.00000
_cell_volume       348.86637
_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 0.60056 0.44881 0.20113 1.00000
  Pr2 Pr 0.39944 0.55119 0.79887 1.00000
  Nd1 Nd 0.99953 0.75127 0.99906 1.00000
  Nd2 Nd 0.00047 0.24873 0.00094 1.00000
  Nd3 Nd 0.39896 0.04942 0.79793 1.00000
  Nd4 Nd 0.60104 0.95058 0.20207 1.00000
  Nd5 Nd 0.20092 0.65181 0.40185 1.00000
  Nd6 Nd 0.79908 0.34819 0.59815 1.00000
  Y1 Y 0.79940 0.85261 0.59880 1.00000
  Y2 Y 0.20060 0.14739 0.40120 1.00000
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