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PrSm5Dy6

Alexandria ALEX

Alex-ID: agm006118959 · Space group: Immm (#71)

Basic Information

Formula
PrSm5Dy6
Alex-ID
agm006118959
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
392.63
ų
Cell a
5.0839
Å
Cell b
10.1277
Å
Cell c
9.5005
Å
α angle
122.21
°
β angle
105.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm5Dy6
Pr
1.00 · 8.3%
Sm
5.00 · 41.7%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-55.7951
eV
Raw total energy
-55.7951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
15.5845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2023-09-18 04:00:09.367228

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: agm006118959).

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 agm006118959
data_agm006118959
_cell_length_a     5.08390
_cell_length_b     10.12773
_cell_length_c     9.50045
_cell_angle_alpha  122.20934
_cell_angle_beta   105.52382
_cell_angle_gamma  89.99961
_cell_volume       392.63257
_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 0.66745 0.16737 0.33472 1.00000
  Sm2 Sm 0.33327 0.33329 0.66657 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66673 0.66671 0.33343 1.00000
  Sm5 Sm 0.33255 0.83263 0.66528 1.00000
  Dy1 Dy 0.83306 0.58244 0.66617 1.00000
  Dy2 Dy 0.83306 0.08375 0.66617 1.00000
  Dy3 Dy 0.50000 0.74880 1.00000 1.00000
  Dy4 Dy 0.50000 0.25120 0.00000 1.00000
  Dy5 Dy 0.16694 0.91625 0.33383 1.00000
  Dy6 Dy 0.16694 0.41756 0.33383 1.00000
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