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Pr5SmDy5

Alexandria ALEX

Alex-ID: agm003674559 · Space group: Immm (#71)

Basic Information

Formula
Pr5SmDy5
Alex-ID
agm003674559
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
380.65
ų
Cell a
6.0532
Å
Cell b
10.0125
Å
Cell c
7.0844
Å
α angle
110.50
°
β angle
90.00
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmDy5
Pr
5.00 · 45.5%
Sm
1.00 · 9.1%
Dy
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
0.2525
eV/atom
Corrected total energy
-48.8840
eV
Raw total energy
-48.8840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.0604
Total magnetisation
0.4151
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pr3SmDy4 Pr PrDy5

Computed at

2022-04-09 16:12:00.056339

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: agm003674559).

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 agm003674559
data_agm003674559
_cell_length_a     6.05318
_cell_length_b     10.01250
_cell_length_c     7.08439
_cell_angle_alpha  110.50156
_cell_angle_beta   90.00000
_cell_angle_gamma  107.59469
_cell_volume       380.65344
_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 0.82433 0.64865 0.06802 1.00000
  Pr2 Pr 0.82431 0.64862 0.58006 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.17569 0.35138 0.41994 1.00000
  Pr5 Pr 0.17567 0.35135 0.93198 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66949 0.33899 0.17080 1.00000
  Dy2 Dy 0.62271 0.24542 0.62431 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.37729 0.75458 0.37569 1.00000
  Dy5 Dy 0.33051 0.66101 0.82920 1.00000
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