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Pr5Nd2Y

Alexandria ALEX

Alex-ID: agm016459673 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr5Nd2Y
Alex-ID
agm016459673
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,136.18
ų
Cell a
7.4172
Å
Cell b
11.9464
Å
Cell c
12.8223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd2Y
Pr
20.00 · 62.5%
Nd
8.00 · 25.0%
Y
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-159.6513
eV
Raw total energy
-159.6513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
39.1237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

PrNd2 Pr3Nd3Y2 Pr

Computed at

2024-12-06 11:43:36

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: agm016459673).

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 agm016459673
data_agm016459673
_cell_length_a     7.41723
_cell_length_b     11.94643
_cell_length_c     12.82234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1136.17929
_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 0.75178 0.75024 0.33336 1.00000
  Pr2 Pr 0.75178 0.24976 0.66664 1.00000
  Pr3 Pr 0.24822 0.25024 0.16664 1.00000
  Pr4 Pr 0.24822 0.74976 0.83336 1.00000
  Pr5 Pr 0.24822 0.24976 0.66664 1.00000
  Pr6 Pr 0.24822 0.75024 0.33336 1.00000
  Pr7 Pr 0.75178 0.74976 0.83336 1.00000
  Pr8 Pr 0.75178 0.25024 0.16664 1.00000
  Pr9 Pr 0.00000 0.50024 0.24948 1.00000
  Pr10 Pr 0.00000 0.49976 0.75052 1.00000
  Pr11 Pr 0.00000 0.00024 0.25052 1.00000
  Pr12 Pr 0.00000 0.99976 0.74948 1.00000
  Pr13 Pr 0.50000 0.50018 0.24954 1.00000
  Pr14 Pr 0.50000 0.49982 0.75046 1.00000
  Pr15 Pr 0.50000 0.00018 0.25046 1.00000
  Pr16 Pr 0.50000 0.99982 0.74954 1.00000
  Pr17 Pr 0.75216 0.50000 0.50000 1.00000
  Pr18 Pr 0.24784 0.00000 0.00000 1.00000
  Pr19 Pr 0.24784 0.50000 0.50000 1.00000
  Pr20 Pr 0.75216 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.75034 0.58238 1.00000
  Nd2 Nd 0.50000 0.24966 0.41762 1.00000
  Nd3 Nd 0.50000 0.25034 0.91762 1.00000
  Nd4 Nd 0.50000 0.74966 0.08238 1.00000
  Nd5 Nd 0.75216 0.00000 0.50000 1.00000
  Nd6 Nd 0.24784 0.50000 0.00000 1.00000
  Nd7 Nd 0.24784 0.00000 0.50000 1.00000
  Nd8 Nd 0.75216 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.74960 0.08360 1.00000
  Y2 Y 0.00000 0.25040 0.91640 1.00000
  Y3 Y 0.00000 0.24960 0.41640 1.00000
  Y4 Y 0.00000 0.75040 0.58360 1.00000
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