Navigation

HEAS Data Platform · Materials Science Database

Pr4Dy8Ho

Alexandria ALEX

Alex-ID: agm006069862 · Space group: Pm-3m (#221)

Basic Information

Formula
Pr4Dy8Ho
Alex-ID
agm006069862
Elements
3
Sites
13
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
479.98
ų
Cell a
7.8296
Å
Cell b
7.8296
Å
Cell c
7.8296
Å
α angle
90.12
°
β angle
90.12
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy8Ho
Pr
4.00 · 30.8%
Dy
8.00 · 61.5%
Ho
1.00 · 7.7%

Energy & Stability

Energy above hull
0.5241
eV/atom
Formation energy
0.5214
eV/atom
Corrected total energy
-53.7666
eV
Raw total energy
-53.7665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3293
Total magnetisation
2.1154
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2023-08-30 17:02:19.103275

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: agm006069862).

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 agm006069862
data_agm006069862
_cell_length_a     7.82962
_cell_length_b     7.82962
_cell_length_c     7.82962
_cell_angle_alpha  90.11615
_cell_angle_beta   90.11615
_cell_angle_gamma  90.11615
_cell_volume       479.97610
_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 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.23943 0.75911 0.23943 1.00000
  Dy2 Dy 0.76057 0.76057 0.24089 1.00000
  Dy3 Dy 0.76057 0.24089 0.76057 1.00000
  Dy4 Dy 0.24089 0.76057 0.76057 1.00000
  Dy5 Dy 0.76011 0.76011 0.76011 1.00000
  Dy6 Dy 0.23989 0.23989 0.23989 1.00000
  Dy7 Dy 0.75911 0.23943 0.23943 1.00000
  Dy8 Dy 0.23943 0.23943 0.75911 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
Get direct link