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PrDy4Ho15

Alexandria ALEX

Alex-ID: agm006050554 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrDy4Ho15
Alex-ID
agm006050554
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
625.38
ų
Cell a
5.0018
Å
Cell b
5.0018
Å
Cell c
24.9973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy4Ho15
Pr
1.00 · 5.0%
Dy
4.00 · 20.0%
Ho
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-91.4445
eV
Raw total energy
-91.4445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0749
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

PrDyHo4 Dy2Ho7 PrHo8

Computed at

2023-08-16 09:35:32.618706

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: agm006050554).

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 agm006050554
data_agm006050554
_cell_length_a     5.00179
_cell_length_b     5.00179
_cell_length_c     24.99726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       625.37899
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.20117 1.00000
  Dy2 Dy 0.00000 0.00000 0.40048 1.00000
  Dy3 Dy 0.00000 0.00000 0.59952 1.00000
  Dy4 Dy 0.00000 0.00000 0.79883 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.20162 1.00000
  Ho3 Ho 0.50000 0.50000 0.40034 1.00000
  Ho4 Ho 0.50000 0.50000 0.59966 1.00000
  Ho5 Ho 0.50000 0.50000 0.79838 1.00000
  Ho6 Ho 0.50000 0.00000 0.10193 1.00000
  Ho7 Ho 0.50000 0.00000 0.30087 1.00000
  Ho8 Ho 0.50000 0.00000 0.50000 1.00000
  Ho9 Ho 0.50000 0.00000 0.69913 1.00000
  Ho10 Ho 0.50000 0.00000 0.89807 1.00000
  Ho11 Ho 0.00000 0.50000 0.10193 1.00000
  Ho12 Ho 0.00000 0.50000 0.30087 1.00000
  Ho13 Ho 0.00000 0.50000 0.50000 1.00000
  Ho14 Ho 0.00000 0.50000 0.69913 1.00000
  Ho15 Ho 0.00000 0.50000 0.89807 1.00000
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