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PrNd5DyY2

Alexandria ALEX

Alex-ID: agm005146405 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
PrNd5DyY2
Alex-ID
agm005146405
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
632.46
ų
Cell a
5.7143
Å
Cell b
10.6340
Å
Cell c
10.8054
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd5DyY2
Pr
2.00 · 11.1%
Nd
10.00 · 55.6%
Dy
2.00 · 11.1%
Y
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
0.1415
eV/atom
Corrected total energy
-89.8035
eV
Raw total energy
-89.8035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
28.2761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PrNd3Y4 PrNd3Dy4 Pr3Nd3Y2 Nd

Computed at

2023-01-19 15:47:07.484935

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: agm005146405).

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 agm005146405
data_agm005146405
_cell_length_a     5.71434
_cell_length_b     10.63404
_cell_length_c     10.80536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.58581
_cell_volume       632.45990
_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 0.79591 0.59183 0.50748 1.00000
  Pr2 Pr 0.20409 0.40817 0.00748 1.00000
  Nd1 Nd 0.39482 0.78963 0.02638 1.00000
  Nd2 Nd 0.71732 0.43464 0.80636 1.00000
  Nd3 Nd 0.47846 0.95693 0.74296 1.00000
  Nd4 Nd 0.29580 0.59160 0.70140 1.00000
  Nd5 Nd 0.98197 0.96394 0.52391 1.00000
  Nd6 Nd 0.60518 0.21037 0.52638 1.00000
  Nd7 Nd 0.28268 0.56536 0.30636 1.00000
  Nd8 Nd 0.52154 0.04307 0.24296 1.00000
  Nd9 Nd 0.70420 0.40840 0.20140 1.00000
  Nd10 Nd 0.01803 0.03606 0.02391 1.00000
  Dy1 Dy 0.58916 0.17831 0.95754 1.00000
  Dy2 Dy 0.41084 0.82169 0.45754 1.00000
  Y1 Y 0.88236 0.76471 0.82129 1.00000
  Y2 Y 0.10962 0.21925 0.73665 1.00000
  Y3 Y 0.11764 0.23529 0.32129 1.00000
  Y4 Y 0.89038 0.78075 0.23665 1.00000
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