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Pr2Sm8Dy

Alexandria ALEX

Alex-ID: agm005877244 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm8Dy
Alex-ID
agm005877244
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.80
ų
Cell a
5.1408
Å
Cell b
8.1383
Å
Cell c
9.6126
Å
α angle
104.72
°
β angle
105.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm8Dy
Pr
2.00 · 18.2%
Sm
8.00 · 72.7%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-51.7398
eV
Raw total energy
-51.7398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2023-09-29 14:56:03

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: agm005877244).

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 agm005877244
data_agm005877244
_cell_length_a     5.14076
_cell_length_b     8.13828
_cell_length_c     9.61260
_cell_angle_alpha  104.72169
_cell_angle_beta   105.50944
_cell_angle_gamma  90.00000
_cell_volume       373.79881
_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 0.22688 0.63737 0.45375 1.00000
  Pr2 Pr 0.77312 0.36263 0.54625 1.00000
  Sm1 Sm 0.58976 0.45226 0.17951 1.00000
  Sm2 Sm 0.31895 0.09109 0.63791 1.00000
  Sm3 Sm 0.13508 0.17850 0.27015 1.00000
  Sm4 Sm 0.04487 0.72846 0.08975 1.00000
  Sm5 Sm 0.86492 0.82150 0.72985 1.00000
  Sm6 Sm 0.68105 0.90891 0.36209 1.00000
  Sm7 Sm 0.41024 0.54774 0.82049 1.00000
  Sm8 Sm 0.95513 0.27154 0.91025 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
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