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Pr3Dy2Ho5

Alexandria ALEX

Alex-ID: agm005602702 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr3Dy2Ho5
Alex-ID
agm005602702
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
667.27
ų
Cell a
9.4105
Å
Cell b
9.3969
Å
Cell c
11.1731
Å
α angle
124.68
°
β angle
124.71
°
γ angle
69.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy2Ho5
Pr
6.00 · 30.0%
Dy
4.00 · 20.0%
Ho
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1956
eV/atom
Formation energy
0.1924
eV/atom
Corrected total energy
-89.0553
eV
Raw total energy
-89.0553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
34.4880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2023-06-25 05:09:31.346600

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: agm005602702).

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 agm005602702
data_agm005602702
_cell_length_a     9.41047
_cell_length_b     9.39692
_cell_length_c     11.17313
_cell_angle_alpha  124.68391
_cell_angle_beta   124.71134
_cell_angle_gamma  69.34663
_cell_volume       667.26937
_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 0.23481 0.98481 0.96963 1.00000
  Pr2 Pr 0.76519 0.01519 0.03037 1.00000
  Pr3 Pr 0.73136 0.47476 0.25161 1.00000
  Pr4 Pr 0.26864 0.52524 0.74839 1.00000
  Pr5 Pr 0.02026 0.77685 0.25162 1.00000
  Pr6 Pr 0.97974 0.22315 0.74838 1.00000
  Dy1 Dy 0.76763 0.01218 0.73331 1.00000
  Dy2 Dy 0.23237 0.98782 0.26669 1.00000
  Dy3 Dy 0.46568 0.72113 0.73331 1.00000
  Dy4 Dy 0.53432 0.27887 0.26669 1.00000
  Ho1 Ho 0.27270 0.52270 0.04539 1.00000
  Ho2 Ho 0.72730 0.47730 0.95461 1.00000
  Ho3 Ho 0.02664 0.77664 0.55328 1.00000
  Ho4 Ho 0.52967 0.27967 0.55934 1.00000
  Ho5 Ho 0.97336 0.22336 0.44672 1.00000
  Ho6 Ho 0.47033 0.72033 0.44066 1.00000
  Ho7 Ho 0.85109 0.60249 0.72289 1.00000
  Ho8 Ho 0.14891 0.39751 0.27711 1.00000
  Ho9 Ho 0.37180 0.12039 0.72289 1.00000
  Ho10 Ho 0.62820 0.87961 0.27711 1.00000
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