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PrDyHo5

Alexandria ALEX

Alex-ID: agm005758310 · Space group: C2/c (#15)

Basic Information

Formula
PrDyHo5
Alex-ID
agm005758310
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
453.61
ų
Cell a
6.7426
Å
Cell b
6.7426
Å
Cell c
13.7907
Å
α angle
61.39
°
β angle
61.39
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyHo5
Pr
2.00 · 14.3%
Dy
2.00 · 14.3%
Ho
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
0.1957
eV/atom
Corrected total energy
-61.8213
eV
Raw total energy
-61.8213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
19.3174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

PrDyHo4 Dy2Ho7 PrHo8

Computed at

2023-07-14 23:54:10.418038

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: agm005758310).

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 agm005758310
data_agm005758310
_cell_length_a     6.74265
_cell_length_b     6.74265
_cell_length_c     13.79068
_cell_angle_alpha  61.38804
_cell_angle_beta   61.38804
_cell_angle_gamma  60.34073
_cell_volume       453.60936
_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
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.72261 0.27739 0.75000 1.00000
  Dy2 Dy 0.27739 0.72261 0.25000 1.00000
  Ho1 Ho 0.17319 0.38872 0.74696 1.00000
  Ho2 Ho 0.65024 0.69606 0.50116 1.00000
  Ho3 Ho 0.38872 0.17319 0.24696 1.00000
  Ho4 Ho 0.16783 0.83217 0.75000 1.00000
  Ho5 Ho 0.30394 0.34976 0.99884 1.00000
  Ho6 Ho 0.69606 0.65024 0.00116 1.00000
  Ho7 Ho 0.83217 0.16783 0.25000 1.00000
  Ho8 Ho 0.61128 0.82681 0.75304 1.00000
  Ho9 Ho 0.34976 0.30394 0.49884 1.00000
  Ho10 Ho 0.82681 0.61128 0.25304 1.00000
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