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Pr4Dy3Ho2

Alexandria ALEX

Alex-ID: agm003333692 · Space group: C2/c (#15)

Basic Information

Formula
Pr4Dy3Ho2
Alex-ID
agm003333692
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
630.69
ų
Cell a
7.2648
Å
Cell b
9.7067
Å
Cell c
9.7067
Å
α angle
105.16
°
β angle
79.57
°
γ angle
79.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3Ho2
Pr
8.00 · 44.4%
Dy
6.00 · 33.3%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
0.2310
eV/atom
Corrected total energy
-80.0501
eV
Raw total energy
-80.0501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
24.3752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_546_spg15

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2022-02-02 12:03:58.886698

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: agm003333692).

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 agm003333692
data_agm003333692
_cell_length_a     7.26477
_cell_length_b     9.70665
_cell_length_c     9.70665
_cell_angle_alpha  105.15807
_cell_angle_beta   79.57473
_cell_angle_gamma  79.57473
_cell_volume       630.69334
_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 0.29941 0.05850 0.24890 1.00000
  Pr2 Pr 0.20059 0.75110 0.94150 1.00000
  Pr3 Pr 0.70059 0.94150 0.75110 1.00000
  Pr4 Pr 0.79941 0.24890 0.05850 1.00000
  Pr5 Pr 0.93939 0.18131 0.56593 1.00000
  Pr6 Pr 0.56061 0.43407 0.81869 1.00000
  Pr7 Pr 0.06061 0.81869 0.43407 1.00000
  Pr8 Pr 0.43939 0.56593 0.18131 1.00000
  Dy1 Dy 0.81965 0.99856 0.24265 1.00000
  Dy2 Dy 0.68035 0.75735 0.00144 1.00000
  Dy3 Dy 0.18035 0.00144 0.75735 1.00000
  Dy4 Dy 0.31965 0.24265 0.99856 1.00000
  Dy5 Dy 0.25000 0.49602 0.50398 1.00000
  Dy6 Dy 0.75000 0.50398 0.49602 1.00000
  Ho1 Ho 0.45245 0.17987 0.57416 1.00000
  Ho2 Ho 0.04755 0.42584 0.82013 1.00000
  Ho3 Ho 0.54755 0.82013 0.42584 1.00000
  Ho4 Ho 0.95245 0.57416 0.17987 1.00000
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