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Pr2Dy2Ho

Alexandria ALEX

Alex-ID: agm045354439 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Dy2Ho
Alex-ID
agm045354439
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.21
ų
Cell a
13.0319
Å
Cell b
13.0319
Å
Cell c
13.0319
Å
α angle
164.09
°
β angle
164.09
°
γ angle
22.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy2Ho
Pr
2.00 · 40.0%
Dy
2.00 · 40.0%
Ho
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-23.2258
eV
Raw total energy
-23.2258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2025-04-15 21:19:11

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: agm045354439).

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 agm045354439
data_agm045354439
_cell_length_a     13.03188
_cell_length_b     13.03188
_cell_length_c     13.03188
_cell_angle_alpha  164.09340
_cell_angle_beta   164.09340
_cell_angle_gamma  22.56878
_cell_volume       166.21170
_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 0.80273 0.80273 0.00000 1.00000
  Pr2 Pr 0.19727 0.19727 0.00000 1.00000
  Dy1 Dy 0.59589 0.59589 0.00000 1.00000
  Dy2 Dy 0.40411 0.40411 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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