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Pr(ZnNi)2

Alexandria ALEX

Alex-ID: agm005831455 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr(ZnNi)2
Alex-ID
agm005831455
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.96
ų
Cell a
4.0782
Å
Cell b
4.6784
Å
Cell c
5.2889
Å
α angle
107.61
°
β angle
112.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(ZnNi)2
Pr
1.00 · 20.0%
Zn
2.00 · 40.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-20.3757
eV
Raw total energy
-20.3757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1556_spg12

Decomposition

PrZn2Ni PrZn2Ni3

Computed at

2023-08-04 00:41:18.868926

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: agm005831455).

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 agm005831455
data_agm005831455
_cell_length_a     4.07823
_cell_length_b     4.67838
_cell_length_c     5.28890
_cell_angle_alpha  107.60742
_cell_angle_beta   112.67766
_cell_angle_gamma  90.00000
_cell_volume       87.96249
_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 0.64777 0.57950 0.29553 1.00000
  Zn2 Zn 0.35223 0.42050 0.70447 1.00000
  Ni1 Ni 0.26601 0.85978 0.53202 1.00000
  Ni2 Ni 0.73399 0.14022 0.46798 1.00000
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