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Pr2Nd2Dy2Zn

Alexandria ALEX

Alex-ID: agm017285312 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Nd2Dy2Zn
Alex-ID
agm017285312
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.43
ų
Cell a
16.7505
Å
Cell b
16.7505
Å
Cell c
16.7505
Å
α angle
167.46
°
β angle
167.46
°
γ angle
17.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Dy2Zn
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.0700
eV/atom
Corrected total energy
-30.0881
eV
Raw total energy
-30.0881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
8.7430
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

PrDy3Zn2 PrNd2 PrNd3Dy4 Pr

Computed at

2025-04-20 02:24:40

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: agm017285312).

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 agm017285312
data_agm017285312
_cell_length_a     16.75048
_cell_length_b     16.75048
_cell_length_c     16.75048
_cell_angle_alpha  167.46321
_cell_angle_beta   167.46321
_cell_angle_gamma  17.76543
_cell_volume       221.42971
_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 0.36356 0.36356 0.00000 1.00000
  Pr2 Pr 0.63644 0.63644 0.00000 1.00000
  Nd1 Nd 0.05607 0.05607 0.00000 1.00000
  Nd2 Nd 0.94393 0.94393 0.00000 1.00000
  Dy1 Dy 0.21329 0.21329 0.00000 1.00000
  Dy2 Dy 0.78671 0.78671 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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