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Pr2Dy3Ho

Alexandria ALEX

Alex-ID: agm033483512 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Dy3Ho
Alex-ID
agm033483512
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
197.50
ų
Cell a
8.0653
Å
Cell b
8.0653
Å
Cell c
5.0591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy3Ho
Pr
2.00 · 33.3%
Dy
3.00 · 50.0%
Ho
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-27.8170
eV
Raw total energy
-27.8170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
8.2791
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_170_spg65

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2025-04-13 17:10:55

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: agm033483512).

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 agm033483512
data_agm033483512
_cell_length_a     8.06529
_cell_length_b     8.06529
_cell_length_c     5.05912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12054
_cell_volume       197.49813
_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 0.83465 0.16535 0.00000 1.00000
  Pr2 Pr 0.16535 0.83465 0.00000 1.00000
  Dy1 Dy 0.33452 0.66548 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.66548 0.33452 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
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