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Pr4Dy3Ho8

Alexandria ALEX

Alex-ID: agm003385698 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Dy3Ho8
Alex-ID
agm003385698
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
506.20
ų
Cell a
6.7679
Å
Cell b
9.3153
Å
Cell c
9.3153
Å
α angle
87.28
°
β angle
111.45
°
γ angle
111.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3Ho8
Pr
4.00 · 26.7%
Dy
3.00 · 20.0%
Ho
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3676
eV/atom
Formation energy
0.3642
eV/atom
Corrected total energy
-64.1114
eV
Raw total energy
-64.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0072
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2022-03-13 10:56:48.151639

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: agm003385698).

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 agm003385698
data_agm003385698
_cell_length_a     6.76790
_cell_length_b     9.31534
_cell_length_c     9.31534
_cell_angle_alpha  87.27619
_cell_angle_beta   111.45336
_cell_angle_gamma  111.45336
_cell_volume       506.20044
_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 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.52300 0.26827 0.26827 1.00000
  Ho2 Ho 0.00000 0.63748 0.36252 1.00000
  Ho3 Ho 0.00442 0.27131 0.27131 1.00000
  Ho4 Ho 0.50000 0.74371 0.25629 1.00000
  Ho5 Ho 0.50000 0.25629 0.74371 1.00000
  Ho6 Ho 0.99558 0.72869 0.72869 1.00000
  Ho7 Ho 0.00000 0.36252 0.63748 1.00000
  Ho8 Ho 0.47700 0.73173 0.73173 1.00000
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