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Pr4Dy3Ho8

Alexandria ALEX

Alex-ID: agm005707032 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Dy3Ho8
Alex-ID
agm005707032
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
498.18
ų
Cell a
6.9639
Å
Cell b
6.9639
Å
Cell c
12.5246
Å
α angle
73.86
°
β angle
73.86
°
γ angle
60.00
°

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
0.1220
eV/atom
Formation energy
0.1187
eV/atom
Corrected total energy
-67.7952
eV
Raw total energy
-67.7952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3980
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2023-06-29 18:39:35.432691

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: agm005707032).

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 agm005707032
data_agm005707032
_cell_length_a     6.96391
_cell_length_b     6.96392
_cell_length_c     12.52461
_cell_angle_alpha  73.85817
_cell_angle_beta   73.85817
_cell_angle_gamma  59.99995
_cell_volume       498.17737
_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 0.33656 0.33656 0.99032 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.66344 0.66344 0.00968 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.24458 0.24458 0.26625 1.00000
  Ho2 Ho 0.24685 0.74948 0.25420 1.00000
  Ho3 Ho 0.74948 0.74948 0.25420 1.00000
  Ho4 Ho 0.74948 0.24685 0.25420 1.00000
  Ho5 Ho 0.75542 0.75542 0.73375 1.00000
  Ho6 Ho 0.75315 0.25052 0.74580 1.00000
  Ho7 Ho 0.25052 0.25052 0.74580 1.00000
  Ho8 Ho 0.25052 0.75315 0.74580 1.00000
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