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PrDyHo

Alexandria ALEX

Alex-ID: agm017665886 · Space group: P4/nmm (#129)

Basic Information

Formula
PrDyHo
Alex-ID
agm017665886
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
197.11
ų
Cell a
3.5961
Å
Cell b
3.5961
Å
Cell c
15.2424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyHo
Pr
2.00 · 33.3%
Dy
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-27.7641
eV
Raw total energy
-27.7641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
8.3216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_430_spg51

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2025-04-15 21:10:14

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: agm017665886).

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 agm017665886
data_agm017665886
_cell_length_a     3.59608
_cell_length_b     3.59608
_cell_length_c     15.24242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.11218
_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 0.50000 0.00000 0.91161 1.00000
  Pr2 Pr 0.00000 0.50000 0.08839 1.00000
  Dy1 Dy 0.50000 0.00000 0.58099 1.00000
  Dy2 Dy 0.00000 0.50000 0.41901 1.00000
  Ho1 Ho 0.00000 0.50000 0.74196 1.00000
  Ho2 Ho 0.50000 0.00000 0.25804 1.00000
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