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PrSmDyY3

Alexandria ALEX

Alex-ID: agm024405364 · Space group: Cmcm (#63)

Basic Information

Formula
PrSmDyY3
Alex-ID
agm024405364
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.83
ų
Cell a
9.5341
Å
Cell b
9.5341
Å
Cell c
11.6528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmDyY3
Pr
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-67.0332
eV
Raw total energy
-67.0332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
12.6146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_205_spg12

Decomposition

PrSmY4 PrDyY PrSm4 SmDy5

Computed at

2025-04-01 23:10:47

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: agm024405364).

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 agm024405364
data_agm024405364
_cell_length_a     9.53415
_cell_length_b     9.53415
_cell_length_c     11.65275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.11483
_cell_volume       394.82734
_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
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.22203 0.77797 0.25000 1.00000
  Sm2 Sm 0.77797 0.22203 0.75000 1.00000
  Dy1 Dy 0.55568 0.44432 0.25000 1.00000
  Dy2 Dy 0.44432 0.55568 0.75000 1.00000
  Y1 Y 0.33280 0.66720 0.00068 1.00000
  Y2 Y 0.66720 0.33280 0.99932 1.00000
  Y3 Y 0.66720 0.33280 0.50068 1.00000
  Y4 Y 0.33280 0.66720 0.49932 1.00000
  Y5 Y 0.88852 0.11148 0.25000 1.00000
  Y6 Y 0.11148 0.88852 0.75000 1.00000
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