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Pr7Sm3Dy

Alexandria ALEX

Alex-ID: agm003583545 · Space group: P3m1 (#156)

Basic Information

Formula
Pr7Sm3Dy
Alex-ID
agm003583545
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
405.42
ų
Cell a
8.8124
Å
Cell b
7.2885
Å
Cell c
7.2885
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Sm3Dy
Pr
7.00 · 63.6%
Sm
3.00 · 27.3%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
0.1738
eV/atom
Corrected total energy
-50.3503
eV
Raw total energy
-50.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

Pr3SmDy4 PrSm4 Pr

Computed at

2022-04-03 00:52:34.230097

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: agm003583545).

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 agm003583545
data_agm003583545
_cell_length_a     8.81235
_cell_length_b     7.28853
_cell_length_c     7.28853
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.41747
_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 0.11173 0.16698 0.83302 1.00000
  Pr2 Pr 0.11173 0.16698 0.33395 1.00000
  Pr3 Pr 0.12381 0.66667 0.33333 1.00000
  Pr4 Pr 0.45568 0.83345 0.16654 1.00000
  Pr5 Pr 0.45568 0.33309 0.16654 1.00000
  Pr6 Pr 0.45568 0.83345 0.66691 1.00000
  Pr7 Pr 0.11173 0.66605 0.83302 1.00000
  Sm1 Sm 0.78172 0.49935 0.50065 1.00000
  Sm2 Sm 0.78172 0.49935 0.99871 1.00000
  Sm3 Sm 0.78172 0.00129 0.50065 1.00000
  Dy1 Dy 0.44393 0.33333 0.66667 1.00000
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