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PrSm2(DyY)2

Alexandria ALEX

Alex-ID: agm018819848 · Space group: I4/mmm (#139)

Basic Information

Formula
PrSm2(DyY)2
Alex-ID
agm018819848
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.32
ų
Cell a
18.0251
Å
Cell b
18.0251
Å
Cell c
18.0251
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2(DyY)2
Pr
1.00 · 14.3%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-36.2139
eV
Raw total energy
-36.2139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

PrSmY4 PrDyY PrSm4 SmDy5

Computed at

2025-05-24 08:26:34

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: agm018819848).

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 agm018819848
data_agm018819848
_cell_length_a     18.02505
_cell_length_b     18.02505
_cell_length_c     18.02505
_cell_angle_alpha  168.53619
_cell_angle_beta   168.53619
_cell_angle_gamma  16.23955
_cell_volume       231.32207
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.71408 0.71408 0.00000 1.00000
  Sm2 Sm 0.28592 0.28592 0.00000 1.00000
  Dy1 Dy 0.57225 0.57225 0.00000 1.00000
  Dy2 Dy 0.42775 0.42775 0.00000 1.00000
  Y1 Y 0.85765 0.85765 0.00000 1.00000
  Y2 Y 0.14235 0.14235 0.00000 1.00000
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