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Pr(ZnNi5)2

Alexandria ALEX

Alex-ID: agm003386202 · Space group: Fmmm (#69)

Basic Information

Formula
Pr(ZnNi5)2
Alex-ID
agm003386202
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
167.28
ų
Cell a
4.7818
Å
Cell b
6.3894
Å
Cell c
6.3699
Å
α angle
81.93
°
β angle
67.95
°
γ angle
68.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(ZnNi5)2
Pr
1.00 · 7.7%
Zn
2.00 · 15.4%
Ni
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-66.6868
eV
Raw total energy
-66.6868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
21.2787
Total magnetisation
2.4128
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

ZnNi PrNi5 Ni

Computed at

2022-02-12 12:21:00.269745

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: agm003386202).

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 agm003386202
data_agm003386202
_cell_length_a     4.78180
_cell_length_b     6.38935
_cell_length_c     6.36991
_cell_angle_alpha  81.92590
_cell_angle_beta   67.95447
_cell_angle_gamma  68.02507
_cell_volume       167.28236
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.35733 0.64732 0.63801 1.00000
  Ni2 Ni 0.64267 0.35268 0.36199 1.00000
  Ni3 Ni 0.00465 0.35268 0.63801 1.00000
  Ni4 Ni 0.99535 0.64732 0.36199 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.00000 0.50000 1.00000
  Ni7 Ni 0.26962 0.22737 0.23338 1.00000
  Ni8 Ni 0.73038 0.77263 0.76662 1.00000
  Ni9 Ni 0.49700 0.77263 0.23338 1.00000
  Ni10 Ni 0.50300 0.22737 0.76662 1.00000
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