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PrSm4Dy3

Alexandria ALEX

Alex-ID: agm017703389 · Space group: C2/m (#12)

Basic Information

Formula
PrSm4Dy3
Alex-ID
agm017703389
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.65
ų
Cell a
12.2205
Å
Cell b
12.2205
Å
Cell c
6.2557
Å
α angle
75.13
°
β angle
104.87
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm4Dy3
Pr
1.00 · 12.5%
Sm
4.00 · 50.0%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-37.4883
eV
Raw total energy
-37.4883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
8.9719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1214_spg10

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2025-02-28 15:59:12

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: agm017703389).

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 agm017703389
data_agm017703389
_cell_length_a     12.22045
_cell_length_b     12.22045
_cell_length_c     6.25565
_cell_angle_alpha  75.12871
_cell_angle_beta   104.87129
_cell_angle_gamma  162.94217
_cell_volume       264.65064
_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 0.62543 0.37457 0.95981 1.00000
  Sm2 Sm 0.37457 0.62543 0.04019 1.00000
  Sm3 Sm 0.74892 0.25108 0.74779 1.00000
  Sm4 Sm 0.25108 0.74892 0.25221 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.87541 0.12459 0.54046 1.00000
  Dy3 Dy 0.12459 0.87541 0.45954 1.00000
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