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Pr5Dy4Zn

Alexandria ALEX

Alex-ID: agm006118348 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr5Dy4Zn
Alex-ID
agm006118348
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
322.75
ų
Cell a
3.6699
Å
Cell b
3.6699
Å
Cell c
23.9637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy4Zn
Pr
5.00 · 50.0%
Dy
4.00 · 40.0%
Zn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.0387
eV/atom
Corrected total energy
-43.9997
eV
Raw total energy
-43.9997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3592
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Dy2Zn PrDy5 Pr

Computed at

2023-10-19 15:35:18

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: agm006118348).

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 agm006118348
data_agm006118348
_cell_length_a     3.66989
_cell_length_b     3.66989
_cell_length_c     23.96371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.74537
_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 0.50000 0.50000 0.07772 1.00000
  Pr2 Pr 0.50000 0.50000 0.28961 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 0.71039 1.00000
  Pr5 Pr 0.50000 0.50000 0.92228 1.00000
  Dy1 Dy 0.00000 0.00000 0.18543 1.00000
  Dy2 Dy 0.00000 0.00000 0.39494 1.00000
  Dy3 Dy 0.00000 0.00000 0.60506 1.00000
  Dy4 Dy 0.00000 0.00000 0.81457 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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