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Pr2Sm5DyHo

Alexandria ALEX

Alex-ID: agm005166319 · Space group: I4/mcm (#140)

Basic Information

Formula
Pr2Sm5DyHo
Alex-ID
agm005166319
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
613.65
ų
Cell a
8.6577
Å
Cell b
8.6577
Å
Cell c
10.2226
Å
α angle
115.05
°
β angle
115.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm5DyHo
Pr
4.00 · 22.2%
Sm
10.00 · 55.6%
Dy
2.00 · 11.1%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2787
eV/atom
Formation energy
0.2748
eV/atom
Corrected total energy
-79.7899
eV
Raw total energy
-79.7899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr3SmDy4 PrSmHo4 PrSm4 SmDy5

Computed at

2023-01-17 22:00:10.702328

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: agm005166319).

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 agm005166319
data_agm005166319
_cell_length_a     8.65771
_cell_length_b     8.65771
_cell_length_c     10.22260
_cell_angle_alpha  115.05320
_cell_angle_beta   115.05320
_cell_angle_gamma  90.00000
_cell_volume       613.64906
_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 0.12049 0.37951 0.00000 1.00000
  Pr2 Pr 0.62049 0.12049 1.00000 1.00000
  Pr3 Pr 0.37951 0.87951 0.00000 1.00000
  Pr4 Pr 0.87951 0.62049 0.00000 1.00000
  Sm1 Sm 0.92714 0.42714 0.28526 1.00000
  Sm2 Sm 0.64188 0.14188 0.71474 1.00000
  Sm3 Sm 0.07286 0.57286 0.71474 1.00000
  Sm4 Sm 0.14188 0.07286 0.71474 1.00000
  Sm5 Sm 0.57286 0.64188 0.71474 1.00000
  Sm6 Sm 0.85812 0.92714 0.28526 1.00000
  Sm7 Sm 0.42714 0.35812 0.28526 1.00000
  Sm8 Sm 0.35812 0.85812 0.28526 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
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