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PrSmDy2Ho5

Alexandria ALEX

Alex-ID: agm005148089 · Space group: I4/mcm (#140)

Basic Information

Formula
PrSmDy2Ho5
Alex-ID
agm005148089
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
585.89
ų
Cell a
8.8963
Å
Cell b
8.8963
Å
Cell c
9.7146
Å
α angle
117.25
°
β angle
117.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmDy2Ho5
Pr
2.00 · 11.1%
Sm
2.00 · 11.1%
Dy
4.00 · 22.2%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2860
eV/atom
Formation energy
0.2817
eV/atom
Corrected total energy
-78.1445
eV
Raw total energy
-78.1445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5198
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Sm2DyHo6 PrSmHo4 PrDyHo4 SmDy5

Computed at

2023-01-19 13:54:36.605861

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: agm005148089).

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 agm005148089
data_agm005148089
_cell_length_a     8.89629
_cell_length_b     8.89629
_cell_length_c     9.71459
_cell_angle_alpha  117.25057
_cell_angle_beta   117.25057
_cell_angle_gamma  90.00000
_cell_volume       585.88607
_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 0.11357 0.38643 0.00000 1.00000
  Dy2 Dy 0.61357 0.11357 1.00000 1.00000
  Dy3 Dy 0.38643 0.88643 0.00000 1.00000
  Dy4 Dy 0.88643 0.61357 0.00000 1.00000
  Ho1 Ho 0.92741 0.42741 0.26378 1.00000
  Ho2 Ho 0.66363 0.16363 0.73622 1.00000
  Ho3 Ho 0.07259 0.57259 0.73622 1.00000
  Ho4 Ho 0.16363 0.07259 0.73622 1.00000
  Ho5 Ho 0.57259 0.66363 0.73622 1.00000
  Ho6 Ho 0.83637 0.92741 0.26378 1.00000
  Ho7 Ho 0.42741 0.33637 0.26378 1.00000
  Ho8 Ho 0.33637 0.83637 0.26378 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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