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Pr2(DyZn)3

Alexandria ALEX

Alex-ID: agm005578071 · Space group: Immm (#71)

Basic Information

Formula
Pr2(DyZn)3
Alex-ID
agm005578071
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.36
ų
Cell a
3.6744
Å
Cell b
5.1661
Å
Cell c
11.4252
Å
α angle
103.07
°
β angle
99.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(DyZn)3
Pr
2.00 · 25.0%
Dy
3.00 · 37.5%
Zn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.2193
eV/atom
Corrected total energy
-28.9684
eV
Raw total energy
-28.9684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

DyZn Pr

Computed at

2023-06-06 13:51:36.980173

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: agm005578071).

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 agm005578071
data_agm005578071
_cell_length_a     3.67444
_cell_length_b     5.16611
_cell_length_c     11.42518
_cell_angle_alpha  103.06665
_cell_angle_beta   99.25358
_cell_angle_gamma  90.00000
_cell_volume       208.36498
_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 0.27348 0.77348 0.54696 1.00000
  Pr2 Pr 0.72652 0.22652 0.45304 1.00000
  Dy1 Dy 0.38632 0.38632 0.77264 1.00000
  Dy2 Dy 0.61368 0.61368 0.22736 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.89018 0.89018 0.78035 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.10982 0.10982 0.21965 1.00000
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