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Pr2Nd2DyY2

Alexandria ALEX

Alex-ID: agm024977076 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2DyY2
Alex-ID
agm024977076
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.75
ų
Cell a
6.3047
Å
Cell b
6.3047
Å
Cell c
8.1314
Å
α angle
82.58
°
β angle
97.42
°
γ angle
131.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2DyY2
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Dy
1.00 · 14.3%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-36.5032
eV
Raw total energy
-36.5032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

Pr3NdY4 Pr2NdY6 PrNd3Dy4 Pr3Nd3Y2

Computed at

2025-05-23 23:15:58

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: agm024977076).

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 agm024977076
data_agm024977076
_cell_length_a     6.30465
_cell_length_b     6.30465
_cell_length_c     8.13142
_cell_angle_alpha  82.57858
_cell_angle_beta   97.42142
_cell_angle_gamma  131.73941
_cell_volume       238.74756
_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 0.42915 0.57085 0.28248 1.00000
  Pr2 Pr 0.57085 0.42915 0.71752 1.00000
  Nd1 Nd 0.85673 0.14327 0.57264 1.00000
  Nd2 Nd 0.14327 0.85673 0.42736 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.28570 0.71430 0.85964 1.00000
  Y2 Y 0.71430 0.28570 0.14036 1.00000
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