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PrDy2HoZn4

Alexandria ALEX

Alex-ID: agm033496358 · Space group: R-3m (#166)

Basic Information

Formula
PrDy2HoZn4
Alex-ID
agm033496358
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.56
ų
Cell a
8.8337
Å
Cell b
8.8337
Å
Cell c
8.8337
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2HoZn4
Pr
1.00 · 12.5%
Dy
2.00 · 25.0%
Ho
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.3164
eV/atom
Corrected total energy
-26.2136
eV
Raw total energy
-26.2136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.7414
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

Dy3HoZn4 Pr5DyZn6 DyHoZn2

Computed at

2025-01-19 13:55:52

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: agm033496358).

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 agm033496358
data_agm033496358
_cell_length_a     8.83368
_cell_length_b     8.83368
_cell_length_c     8.83368
_cell_angle_alpha  33.45420
_cell_angle_beta   33.45420
_cell_angle_gamma  33.45420
_cell_volume       186.56231
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.24810 0.24810 0.24810 1.00000
  Dy2 Dy 0.75190 0.75190 0.75190 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.62270 0.62270 0.62270 1.00000
  Zn2 Zn 0.12682 0.12682 0.12682 1.00000
  Zn3 Zn 0.87318 0.87318 0.87318 1.00000
  Zn4 Zn 0.37730 0.37730 0.37730 1.00000
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