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Pr5(DyHo)2

Alexandria ALEX

Alex-ID: agm009166997 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(DyHo)2
Alex-ID
agm009166997
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.64
ų
Cell a
8.1044
Å
Cell b
8.1044
Å
Cell c
8.1527
Å
α angle
72.38
°
β angle
72.38
°
γ angle
37.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(DyHo)2
Pr
5.00 · 55.6%
Dy
2.00 · 22.2%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-42.0545
eV
Raw total energy
-42.0545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8919
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C5_239_spg12

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2024-05-15 11:07:50.239743

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: agm009166997).

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 agm009166997
data_agm009166997
_cell_length_a     8.10438
_cell_length_b     8.10438
_cell_length_c     8.15271
_cell_angle_alpha  72.38250
_cell_angle_beta   72.38250
_cell_angle_gamma  37.03368
_cell_volume       305.64010
_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 0.44296 0.44296 0.83113 1.00000
  Pr2 Pr 0.55704 0.55704 0.16887 1.00000
  Pr3 Pr 0.11356 0.11356 0.83375 1.00000
  Pr4 Pr 0.88644 0.88644 0.16625 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33172 0.33172 0.49892 1.00000
  Dy2 Dy 0.66828 0.66828 0.50108 1.00000
  Ho1 Ho 0.22222 0.22222 0.16922 1.00000
  Ho2 Ho 0.77778 0.77778 0.83078 1.00000
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