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Pr2SmDy5Ho

Alexandria ALEX

Alex-ID: agm005166318 · Space group: I4/mcm (#140)

Basic Information

Formula
Pr2SmDy5Ho
Alex-ID
agm005166318
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
593.75
ų
Cell a
8.6852
Å
Cell b
8.6852
Å
Cell c
9.9837
Å
α angle
115.78
°
β angle
115.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmDy5Ho
Pr
4.00 · 22.2%
Sm
2.00 · 11.1%
Dy
10.00 · 55.6%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
0.2700
eV/atom
Corrected total energy
-78.9181
eV
Raw total energy
-78.9181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr3SmDy4 PrDyHo4 PrDy5 SmDy5

Computed at

2023-01-17 21:54:34.687030

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: agm005166318).

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 agm005166318
data_agm005166318
_cell_length_a     8.68518
_cell_length_b     8.68518
_cell_length_c     9.98369
_cell_angle_alpha  115.78331
_cell_angle_beta   115.78331
_cell_angle_gamma  90.00000
_cell_volume       593.75321
_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 0.11826 0.38174 0.00000 1.00000
  Pr2 Pr 0.61826 0.11826 0.00000 1.00000
  Pr3 Pr 0.38174 0.88174 1.00000 1.00000
  Pr4 Pr 0.88174 0.61826 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.92799 0.42799 0.28026 1.00000
  Dy2 Dy 0.64773 0.14773 0.71974 1.00000
  Dy3 Dy 0.07201 0.57201 0.71974 1.00000
  Dy4 Dy 0.14773 0.07201 0.71974 1.00000
  Dy5 Dy 0.57201 0.64773 0.71974 1.00000
  Dy6 Dy 0.85227 0.92799 0.28026 1.00000
  Dy7 Dy 0.42799 0.35227 0.28026 1.00000
  Dy8 Dy 0.35227 0.85227 0.28026 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 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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