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PrDy3Ho5

Alexandria ALEX

Alex-ID: agm005961787 · Space group: C2/c (#15)

Basic Information

Formula
PrDy3Ho5
Alex-ID
agm005961787
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
597.16
ų
Cell a
6.0170
Å
Cell b
10.0489
Å
Cell c
11.2904
Å
α angle
112.40
°
β angle
90.00
°
γ angle
107.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3Ho5
Pr
2.00 · 11.1%
Dy
6.00 · 33.3%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3414
eV/atom
Formation energy
0.3377
eV/atom
Corrected total energy
-76.8963
eV
Raw total energy
-76.8963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
28.3234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

PrDyHo4 Dy5Ho Dy2Ho7

Computed at

2023-08-01 09:00:41.726641

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: agm005961787).

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 agm005961787
data_agm005961787
_cell_length_a     6.01702
_cell_length_b     10.04889
_cell_length_c     11.29039
_cell_angle_alpha  112.39737
_cell_angle_beta   90.00000
_cell_angle_gamma  107.42082
_cell_volume       597.16163
_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 0.89960 0.00000 0.75000 1.00000
  Pr2 Pr 0.10040 1.00000 0.25000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.41298 0.35635 0.36225 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.58702 0.64365 0.63775 1.00000
  Dy5 Dy 0.94337 0.35635 0.86225 1.00000
  Dy6 Dy 0.05663 0.64365 0.13775 1.00000
  Ho1 Ho 0.40761 1.00000 0.75000 1.00000
  Ho2 Ho 0.57656 0.65972 0.97034 1.00000
  Ho3 Ho 0.90587 0.32557 0.19432 1.00000
  Ho4 Ho 0.42344 0.34028 0.02966 1.00000
  Ho5 Ho 0.58030 0.67443 0.30568 1.00000
  Ho6 Ho 0.59239 0.00000 0.25000 1.00000
  Ho7 Ho 0.08316 0.65972 0.47034 1.00000
  Ho8 Ho 0.91684 0.34028 0.52966 1.00000
  Ho9 Ho 0.41970 0.32557 0.69432 1.00000
  Ho10 Ho 0.09413 0.67443 0.80568 1.00000
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