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Pr3Sm3Dy2

Alexandria ALEX

Alex-ID: agm009916865 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pr3Sm3Dy2
Alex-ID
agm009916865
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
550.61
ų
Cell a
5.8693
Å
Cell b
6.3683
Å
Cell c
14.7310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm3Dy2
Pr
6.00 · 37.5%
Sm
6.00 · 37.5%
Dy
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-74.8951
eV
Raw total energy
-74.8951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
28.8709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1472_spg11

Decomposition

Pr3SmDy4 PrSm4 Pr

Computed at

2024-05-05 08:05:57.093381

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: agm009916865).

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 agm009916865
data_agm009916865
_cell_length_a     5.86934
_cell_length_b     6.36833
_cell_length_c     14.73099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.61345
_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 0.33314 0.37371 1.00000
  Pr2 Pr 0.50000 0.66686 0.87371 1.00000
  Pr3 Pr 0.00000 0.33314 0.62629 1.00000
  Pr4 Pr 0.50000 0.66686 0.12629 1.00000
  Pr5 Pr 0.50000 0.16174 0.50000 1.00000
  Pr6 Pr 0.00000 0.83826 0.00000 1.00000
  Sm1 Sm 0.50000 0.16646 0.24903 1.00000
  Sm2 Sm 0.00000 0.83354 0.74903 1.00000
  Sm3 Sm 0.50000 0.16646 0.75097 1.00000
  Sm4 Sm 0.00000 0.83354 0.25097 1.00000
  Sm5 Sm 0.00000 0.82736 0.50000 1.00000
  Sm6 Sm 0.50000 0.17264 0.00000 1.00000
  Dy1 Dy 0.00000 0.33412 0.87520 1.00000
  Dy2 Dy 0.50000 0.66588 0.37520 1.00000
  Dy3 Dy 0.00000 0.33412 0.12480 1.00000
  Dy4 Dy 0.50000 0.66588 0.62480 1.00000
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