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Pr5(Sm2Dy)2

Alexandria ALEX

Alex-ID: agm005648875 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(Sm2Dy)2
Alex-ID
agm005648875
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.79
ų
Cell a
3.5912
Å
Cell b
11.8114
Å
Cell c
9.1765
Å
α angle
93.90
°
β angle
101.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(Sm2Dy)2
Pr
5.00 · 45.5%
Sm
4.00 · 36.4%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
0.0786
eV/atom
Corrected total energy
-51.1569
eV
Raw total energy
-51.1568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

Pr3SmDy4 PrSm4 Pr

Computed at

2023-06-22 11:53:08.987552

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: agm005648875).

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 agm005648875
data_agm005648875
_cell_length_a     3.59115
_cell_length_b     11.81136
_cell_length_c     9.17646
_cell_angle_alpha  93.89601
_cell_angle_beta   101.28398
_cell_angle_gamma  90.00000
_cell_volume       380.79126
_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 0.90342 0.46232 0.80685 1.00000
  Pr2 Pr 0.09658 0.53768 0.19315 1.00000
  Pr3 Pr 0.82226 0.92626 0.64453 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.17774 0.07374 0.35547 1.00000
  Sm1 Sm 0.35905 0.20368 0.71811 1.00000
  Sm2 Sm 0.96258 0.73758 0.92516 1.00000
  Sm3 Sm 0.64095 0.79632 0.28189 1.00000
  Sm4 Sm 0.03742 0.26242 0.07484 1.00000
  Dy1 Dy 0.71614 0.35733 0.43228 1.00000
  Dy2 Dy 0.28386 0.64267 0.56772 1.00000
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