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Pr5ZnNi2

Alexandria ALEX

Alex-ID: agm005924933 · Space group: I4/mcm (#140)

Basic Information

Formula
Pr5ZnNi2
Alex-ID
agm005924933
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
423.10
ų
Cell a
8.0120
Å
Cell b
8.0120
Å
Cell c
8.6913
Å
α angle
117.45
°
β angle
117.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5ZnNi2
Pr
10.00 · 62.5%
Zn
2.00 · 12.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.1950
eV/atom
Corrected total energy
-76.6516
eV
Raw total energy
-76.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Pr4Zn3 Pr7ZnNi2 PrNi

Computed at

2023-09-02 09:26:22

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: agm005924933).

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 agm005924933
data_agm005924933
_cell_length_a     8.01204
_cell_length_b     8.01204
_cell_length_c     8.69131
_cell_angle_alpha  117.44663
_cell_angle_beta   117.44663
_cell_angle_gamma  90.00000
_cell_volume       423.10077
_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 0.52213 0.69792 0.72005 1.00000
  Pr2 Pr 0.80208 0.97787 0.27995 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.19792 0.02213 0.72005 1.00000
  Pr6 Pr 0.69792 0.19792 0.72005 1.00000
  Pr7 Pr 0.02213 0.52213 0.72005 1.00000
  Pr8 Pr 0.30208 0.80208 0.27995 1.00000
  Pr9 Pr 0.97787 0.47787 0.27995 1.00000
  Pr10 Pr 0.47787 0.30208 0.27995 1.00000
  Zn1 Zn 0.75000 0.75000 0.50000 1.00000
  Zn2 Zn 0.25000 0.25000 0.50000 1.00000
  Ni1 Ni 0.11726 0.38274 1.00000 1.00000
  Ni2 Ni 0.61726 0.11726 0.00000 1.00000
  Ni3 Ni 0.38274 0.88274 1.00000 1.00000
  Ni4 Ni 0.88274 0.61726 0.00000 1.00000
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