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PrDy(YSc2)2

Alexandria ALEX

Alex-ID: agm004855431 · Space group: Imma (#74)

Basic Information

Formula
PrDy(YSc2)2
Alex-ID
agm004855431
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
472.53
ų
Cell a
9.1189
Å
Cell b
9.1189
Å
Cell c
11.3404
Å
α angle
128.45
°
β angle
128.45
°
γ angle
88.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy(YSc2)2
Pr
2.00 · 12.5%
Dy
2.00 · 12.5%
Y
4.00 · 25.0%
Sc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4390
eV/atom
Formation energy
0.4355
eV/atom
Corrected total energy
-88.3122
eV
Raw total energy
-88.3122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
34.4025
Total magnetisation
7.3621
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Dy5Y PrDy5 Sc PrY2

Computed at

2022-07-19 23:26:37.072755

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: agm004855431).

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 agm004855431
data_agm004855431
_cell_length_a     9.11889
_cell_length_b     9.11888
_cell_length_c     11.34045
_cell_angle_alpha  128.44887
_cell_angle_beta   128.44896
_cell_angle_gamma  88.11131
_cell_volume       472.52786
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.99999 0.00000 1.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00001 1.00000
  Dy2 Dy 1.00000 0.50000 0.49999 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.24914 0.74703 0.99807 1.00000
  Sc2 Sc 0.75297 0.25086 0.50193 1.00000
  Sc3 Sc 0.24703 0.74913 0.49807 1.00000
  Sc4 Sc 0.75087 0.25297 0.00193 1.00000
  Sc5 Sc 0.75110 0.74877 0.99963 1.00000
  Sc6 Sc 0.75122 0.74890 0.50037 1.00000
  Sc7 Sc 0.24877 0.25110 0.49963 1.00000
  Sc8 Sc 0.24890 0.25123 0.00037 1.00000
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