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Pr2ZnFe2Ni5

Alexandria ALEX

Alex-ID: agm005140386 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr2ZnFe2Ni5
Alex-ID
agm005140386
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
313.14
ų
Cell a
3.8161
Å
Cell b
9.0586
Å
Cell c
9.0586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnFe2Ni5
Pr
4.00 · 20.0%
Zn
2.00 · 10.0%
Fe
4.00 · 20.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
-0.0057
eV/atom
Corrected total energy
-113.4959
eV
Raw total energy
-113.4959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.9084
Total magnetisation
11.2682
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

PrZnNi2 Pr3(ZnNi3)2 Pr5Ni19 Fe

Computed at

2022-07-14 19:49:50.193420

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: agm005140386).

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 agm005140386
data_agm005140386
_cell_length_a     3.81606
_cell_length_b     9.05858
_cell_length_c     9.05858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.13776
_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 0.68847 0.18847 1.00000
  Pr2 Pr 0.00000 0.31153 0.81153 1.00000
  Pr3 Pr 0.00000 0.18847 0.31153 1.00000
  Pr4 Pr 0.00000 0.81153 0.68847 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.10785 0.60785 1.00000
  Fe2 Fe 0.00000 0.89215 0.39215 1.00000
  Fe3 Fe 0.00000 0.60785 0.89215 1.00000
  Fe4 Fe 0.00000 0.39215 0.10785 1.00000
  Ni1 Ni 0.50000 0.21439 0.05701 1.00000
  Ni2 Ni 0.50000 0.78561 0.94299 1.00000
  Ni3 Ni 0.50000 0.05701 0.78561 1.00000
  Ni4 Ni 0.50000 0.71439 0.44299 1.00000
  Ni5 Ni 0.50000 0.94299 0.21439 1.00000
  Ni6 Ni 0.50000 0.28561 0.55701 1.00000
  Ni7 Ni 0.50000 0.55701 0.71439 1.00000
  Ni8 Ni 0.50000 0.44299 0.28561 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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