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PrSm5Dy8

Alexandria ALEX

Alex-ID: agm006116469 · Space group: C2/m (#12)

Basic Information

Formula
PrSm5Dy8
Alex-ID
agm006116469
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.70
ų
Cell a
3.5506
Å
Cell b
16.8188
Å
Cell c
8.8661
Å
α angle
62.54
°
β angle
101.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm5Dy8
Pr
1.00 · 7.1%
Sm
5.00 · 35.7%
Dy
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-64.6324
eV
Raw total energy
-64.6324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
19.7740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_168_spg12

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2023-08-11 10:14:02.276775

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: agm006116469).

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 agm006116469
data_agm006116469
_cell_length_a     3.55059
_cell_length_b     16.81876
_cell_length_c     8.86607
_cell_angle_alpha  62.54350
_cell_angle_beta   101.55070
_cell_angle_gamma  90.00000
_cell_volume       457.69717
_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 0.49998 0.50004 0.99996 1.00000
  Sm1 Sm 0.28566 0.64445 0.57132 1.00000
  Sm2 Sm 0.71431 0.35560 0.42863 1.00000
  Sm3 Sm 0.35421 0.94165 0.70843 1.00000
  Sm4 Sm 0.64582 0.05830 0.29164 1.00000
  Sm5 Sm 0.00002 0.99997 0.00004 1.00000
  Dy1 Dy 0.08040 0.27551 0.16080 1.00000
  Dy2 Dy 0.91959 0.72450 0.83917 1.00000
  Dy3 Dy 0.14703 0.56016 0.29407 1.00000
  Dy4 Dy 0.85294 0.43988 0.70589 1.00000
  Dy5 Dy 0.21549 0.85460 0.43098 1.00000
  Dy6 Dy 0.78453 0.14536 0.56906 1.00000
  Dy7 Dy 0.58143 0.77699 0.16285 1.00000
  Dy8 Dy 0.41858 0.22300 0.83715 1.00000
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