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Pr2Zn3Ni

Alexandria ALEX

Alex-ID: agm017337178 · Space group: Cm (#8)

Basic Information

Formula
Pr2Zn3Ni
Alex-ID
agm017337178
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
124.88
ų
Cell a
5.6030
Å
Cell b
5.6030
Å
Cell c
7.2206
Å
α angle
52.97
°
β angle
127.03
°
γ angle
133.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Zn3Ni
Pr
2.00 · 33.3%
Zn
3.00 · 50.0%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.3251
eV/atom
Corrected total energy
-21.1368
eV
Raw total energy
-21.1368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
4.0417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

PrZnNi PrZn2

Computed at

2025-04-13 17:02:32

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: agm017337178).

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 agm017337178
data_agm017337178
_cell_length_a     5.60302
_cell_length_b     5.60302
_cell_length_c     7.22057
_cell_angle_alpha  52.97060
_cell_angle_beta   127.02940
_cell_angle_gamma  133.08735
_cell_volume       124.88119
_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 0.54978 0.45022 0.30406 1.00000
  Pr2 Pr 0.45625 0.54375 0.70955 1.00000
  Zn1 Zn 0.84498 0.15502 0.29780 1.00000
  Zn2 Zn 0.82694 0.17306 0.88648 1.00000
  Zn3 Zn 0.17251 0.82749 0.10128 1.00000
  Ni1 Ni 0.16199 0.83801 0.70084 1.00000
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