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Pr5Nd4Y

Alexandria ALEX

Alex-ID: agm012959532 · Space group: P1 (#1)

Basic Information

Formula
Pr5Nd4Y
Alex-ID
agm012959532
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
355.13
ų
Cell a
6.3779
Å
Cell b
7.3792
Å
Cell c
8.2559
Å
α angle
77.21
°
β angle
75.00
°
γ angle
73.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd4Y
Pr
5.00 · 50.0%
Nd
4.00 · 40.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-49.3130
eV
Raw total energy
-49.3130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
16.0888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2025-02-06 19:58:52

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: agm012959532).

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 agm012959532
data_agm012959532
_cell_length_a     6.37785
_cell_length_b     7.37919
_cell_length_c     8.25592
_cell_angle_alpha  77.21109
_cell_angle_beta   75.00250
_cell_angle_gamma  73.42844
_cell_volume       355.12905
_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 0.35064 0.85076 0.69982 1.00000
  Pr2 Pr 0.15110 0.54978 0.10058 1.00000
  Pr3 Pr 0.75208 0.44910 0.90016 1.00000
  Pr4 Pr 0.55137 0.14944 0.29988 1.00000
  Pr5 Pr 0.75072 0.95076 0.90050 1.00000
  Nd1 Nd 0.95142 0.75043 0.49929 1.00000
  Nd2 Nd 0.55029 0.65054 0.29993 1.00000
  Nd3 Nd 0.35058 0.34953 0.69982 1.00000
  Nd4 Nd 0.95077 0.24979 0.49944 1.00000
  Y1 Y 0.15132 0.04986 0.10058 1.00000
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