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Pr2SmDy4

Alexandria ALEX

Alex-ID: agm038208331 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Pr2SmDy4
Alex-ID
agm038208331
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
235.31
ų
Cell a
20.1044
Å
Cell b
20.1044
Å
Cell c
20.1044
Å
α angle
10.52
°
β angle
10.52
°
γ angle
10.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmDy4
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
0.0430
eV/atom
Corrected total energy
-32.4050
eV
Raw total energy
-32.4050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0145
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2025-05-21 19:51:29

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: agm038208331).

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 agm038208331
data_agm038208331
_cell_length_a     20.10440
_cell_length_b     20.10440
_cell_length_c     20.10440
_cell_angle_alpha  10.52136
_cell_angle_beta   10.52136
_cell_angle_gamma  10.52136
_cell_volume       235.30674
_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 0.23905 0.23905 0.23905 1.00000
  Pr2 Pr 0.14288 0.14288 0.14288 1.00000
  Sm1 Sm 0.04763 0.04763 0.04763 1.00000
  Dy1 Dy 0.42794 0.42794 0.42794 1.00000
  Dy2 Dy 0.52455 0.52455 0.52455 1.00000
  Dy3 Dy 0.33359 0.33359 0.33359 1.00000
  Dy4 Dy 0.95418 0.95418 0.95418 1.00000
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