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PrDyZn4

Alexandria ALEX

Alex-ID: agm003751665 · Space group: P6/mmm (#191)

Basic Information

Formula
PrDyZn4
Alex-ID
agm003751665
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
128.44
ų
Cell a
4.5184
Å
Cell b
4.5180
Å
Cell c
8.5849
Å
α angle
74.53
°
β angle
74.54
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyZn4
Pr
1.00 · 16.7%
Dy
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.3494
eV/atom
Corrected total energy
-16.5969
eV
Raw total energy
-16.5969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
7.5541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1928_spg12

Decomposition

PrZn2 DyZn2

Computed at

2022-04-19 11:19:09.564882

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: agm003751665).

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 agm003751665
data_agm003751665
_cell_length_a     4.51840
_cell_length_b     4.51804
_cell_length_c     8.58490
_cell_angle_alpha  74.52766
_cell_angle_beta   74.53682
_cell_angle_gamma  119.97046
_cell_volume       128.44244
_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 0.50106 0.49729 0.99812 1.00000
  Dy1 Dy 0.00133 0.99730 0.49812 1.00000
  Zn1 Zn 0.56234 0.89208 0.27066 1.00000
  Zn2 Zn 0.43980 0.10194 0.72619 1.00000
  Zn3 Zn 0.10679 0.43621 0.72561 1.00000
  Zn4 Zn 0.89647 0.55890 0.27013 1.00000
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