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PrSmDy2Y5

Alexandria ALEX

Alex-ID: agm005146512 · Space group: I4/mcm (#140)

Basic Information

Formula
PrSmDy2Y5
Alex-ID
agm005146512
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
596.29
ų
Cell a
8.9019
Å
Cell b
8.9019
Å
Cell c
9.8104
Å
α angle
116.98
°
β angle
116.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmDy2Y5
Pr
2.00 · 11.1%
Sm
2.00 · 11.1%
Dy
4.00 · 22.2%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2716
eV/atom
Formation energy
0.2643
eV/atom
Corrected total energy
-97.3029
eV
Raw total energy
-97.3029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

PrSmY4 SmDy5 PrY2 DyY5

Computed at

2023-01-19 17:25:49.899796

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: agm005146512).

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 agm005146512
data_agm005146512
_cell_length_a     8.90190
_cell_length_b     8.90190
_cell_length_c     9.81043
_cell_angle_alpha  116.98103
_cell_angle_beta   116.98103
_cell_angle_gamma  90.00000
_cell_volume       596.29420
_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 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.11415 0.38585 0.00000 1.00000
  Dy2 Dy 0.61415 0.11415 1.00000 1.00000
  Dy3 Dy 0.38585 0.88585 0.00000 1.00000
  Dy4 Dy 0.88585 0.61415 0.00000 1.00000
  Y1 Y 0.92854 0.42854 0.26511 1.00000
  Y2 Y 0.66343 0.16343 0.73489 1.00000
  Y3 Y 0.07146 0.57146 0.73489 1.00000
  Y4 Y 0.16343 0.07146 0.73489 1.00000
  Y5 Y 0.57146 0.66343 0.73489 1.00000
  Y6 Y 0.83657 0.92854 0.26511 1.00000
  Y7 Y 0.42854 0.33657 0.26511 1.00000
  Y8 Y 0.33657 0.83657 0.26511 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
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