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Pr3(DyHo)4

Alexandria ALEX

Alex-ID: agm005698631 · Space group: Immm (#71)

Basic Information

Formula
Pr3(DyHo)4
Alex-ID
agm005698631
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.48
ų
Cell a
3.5853
Å
Cell b
5.0557
Å
Cell c
19.9631
Å
α angle
97.26
°
β angle
95.16
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(DyHo)4
Pr
3.00 · 27.3%
Dy
4.00 · 36.4%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-50.8336
eV
Raw total energy
-50.8336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2023-06-29 22:02:58.609416

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: agm005698631).

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 agm005698631
data_agm005698631
_cell_length_a     3.58534
_cell_length_b     5.05570
_cell_length_c     19.96307
_cell_angle_alpha  97.26095
_cell_angle_beta   95.15966
_cell_angle_gamma  90.02132
_cell_volume       357.47670
_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 0.63697 0.63653 0.27422 1.00000
  Pr2 Pr 0.36300 0.36350 0.72578 1.00000
  Pr3 Pr 0.00002 0.00001 0.00000 1.00000
  Dy1 Dy 0.54651 0.54575 0.09242 1.00000
  Dy2 Dy 0.45352 0.45428 0.90758 1.00000
  Dy3 Dy 0.81689 0.81704 0.63340 1.00000
  Dy4 Dy 0.18304 0.18299 0.36660 1.00000
  Ho1 Ho 0.09115 0.09040 0.18189 1.00000
  Ho2 Ho 0.27219 0.27227 0.54437 1.00000
  Ho3 Ho 0.72772 0.72775 0.45563 1.00000
  Ho4 Ho 0.90885 0.90963 0.81811 1.00000
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