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Pr5SmDy2Sc

Alexandria ALEX

Alex-ID: agm005162131 · Space group: Cmcm (#63)

Basic Information

Formula
Pr5SmDy2Sc
Alex-ID
agm005162131
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
618.19
ų
Cell a
5.4243
Å
Cell b
11.3465
Å
Cell c
10.3441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmDy2Sc
Pr
10.00 · 55.6%
Sm
2.00 · 11.1%
Dy
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
0.1278
eV/atom
Corrected total energy
-86.0647
eV
Raw total energy
-86.0647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
27.0797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Pr3SmDy4 Pr PrSm4 Sc

Computed at

2023-01-19 13:53:51.210591

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: agm005162131).

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 agm005162131
data_agm005162131
_cell_length_a     5.42427
_cell_length_b     11.34648
_cell_length_c     10.34411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.82923
_cell_volume       618.18764
_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 0.37318 0.74636 0.00822 1.00000
  Pr2 Pr 0.72153 0.44306 0.82043 1.00000
  Pr3 Pr 0.50000 0.99999 0.75826 1.00000
  Pr4 Pr 0.27837 0.55674 0.69586 1.00000
  Pr5 Pr 0.00124 0.00249 0.50826 1.00000
  Pr6 Pr 0.62682 0.25364 0.50822 1.00000
  Pr7 Pr 0.27847 0.55694 0.32043 1.00000
  Pr8 Pr 0.50000 0.00001 0.25826 1.00000
  Pr9 Pr 0.72163 0.44326 0.19586 1.00000
  Pr10 Pr 0.99876 0.99751 0.00826 1.00000
  Sm1 Sm 0.60155 0.20310 0.00828 1.00000
  Sm2 Sm 0.39845 0.79690 0.50828 1.00000
  Dy1 Dy 0.88402 0.76804 0.75615 1.00000
  Dy2 Dy 0.11591 0.23182 0.76035 1.00000
  Dy3 Dy 0.11598 0.23196 0.25615 1.00000
  Dy4 Dy 0.88409 0.76818 0.26035 1.00000
  Sc1 Sc 0.78651 0.57302 0.50816 1.00000
  Sc2 Sc 0.21349 0.42698 0.00816 1.00000
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