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Pr4Sm4Dy3

Alexandria ALEX

Alex-ID: agm005698219 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pr4Sm4Dy3
Alex-ID
agm005698219
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.66
ų
Cell a
3.6637
Å
Cell b
9.5958
Å
Cell c
12.0870
Å
α angle
113.39
°
β angle
98.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm4Dy3
Pr
4.00 · 36.4%
Sm
4.00 · 36.4%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
0.1260
eV/atom
Corrected total energy
-50.4546
eV
Raw total energy
-50.4546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Pr3SmDy4 PrSm4 Pr

Computed at

2023-06-30 00:14:15.199812

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: agm005698219).

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 agm005698219
data_agm005698219
_cell_length_a     3.66369
_cell_length_b     9.59576
_cell_length_c     12.08701
_cell_angle_alpha  113.38744
_cell_angle_beta   98.71694
_cell_angle_gamma  90.00000
_cell_volume       384.66467
_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 0.64422 0.46828 0.28842 1.00000
  Pr2 Pr 0.35578 0.17986 0.71158 1.00000
  Pr3 Pr 0.35578 0.53172 0.71158 1.00000
  Pr4 Pr 0.64422 0.82014 0.28842 1.00000
  Sm1 Sm 0.73774 0.23775 0.47550 1.00000
  Sm2 Sm 0.26226 0.76225 0.52450 1.00000
  Sm3 Sm 0.50000 0.81498 1.00000 1.00000
  Sm4 Sm 0.50000 0.18502 0.00000 1.00000
  Dy1 Dy 0.89411 0.89411 0.78822 1.00000
  Dy2 Dy 0.10589 0.10589 0.21178 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
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