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Pr2DyHo2

Alexandria ALEX

Alex-ID: agm032163231 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2DyHo2
Alex-ID
agm032163231
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.71
ų
Cell a
3.6093
Å
Cell b
3.6093
Å
Cell c
12.9743
Å
α angle
81.99
°
β angle
98.01
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyHo2
Pr
2.00 · 40.0%
Dy
1.00 · 20.0%
Ho
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-23.2015
eV
Raw total energy
-23.2015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2025-04-15 21:07:22

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: agm032163231).

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 agm032163231
data_agm032163231
_cell_length_a     3.60927
_cell_length_b     3.60927
_cell_length_c     12.97430
_cell_angle_alpha  81.99430
_cell_angle_beta   98.00570
_cell_angle_gamma  90.08295
_cell_volume       165.70761
_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 0.39887 0.60113 0.29778 1.00000
  Pr2 Pr 0.60113 0.39887 0.70222 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.20189 0.79811 0.90382 1.00000
  Ho2 Ho 0.79811 0.20189 0.09618 1.00000
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