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Pr2DyHo3

Alexandria ALEX

Alex-ID: agm017202201 · Space group: C2/m (#12)

Basic Information

Formula
Pr2DyHo3
Alex-ID
agm017202201
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.10
ų
Cell a
9.4960
Å
Cell b
9.4960
Å
Cell c
10.1711
Å
α angle
57.74
°
β angle
122.26
°
γ angle
149.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyHo3
Pr
4.00 · 33.3%
Dy
2.00 · 16.7%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-55.5393
eV
Raw total energy
-55.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
15.6622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1201_spg12

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2025-04-14 05:55:33

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: agm017202201).

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 agm017202201
data_agm017202201
_cell_length_a     9.49596
_cell_length_b     9.49596
_cell_length_c     10.17105
_cell_angle_alpha  57.73765
_cell_angle_beta   122.26235
_cell_angle_gamma  149.01616
_cell_volume       393.09689
_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 0.24871 0.75129 0.12732 1.00000
  Pr2 Pr 0.75129 0.24871 0.87268 1.00000
  Pr3 Pr 0.91847 0.08153 0.29284 1.00000
  Pr4 Pr 0.08153 0.91847 0.70716 1.00000
  Dy1 Dy 0.41557 0.58443 0.54504 1.00000
  Dy2 Dy 0.58443 0.41557 0.45496 1.00000
  Ho1 Ho 0.25003 0.74997 0.62124 1.00000
  Ho2 Ho 0.08316 0.91684 0.20794 1.00000
  Ho3 Ho 0.41852 0.58148 0.03941 1.00000
  Ho4 Ho 0.74997 0.25003 0.37876 1.00000
  Ho5 Ho 0.58148 0.41852 0.96059 1.00000
  Ho6 Ho 0.91684 0.08316 0.79206 1.00000
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