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Pr2Zn4Ni

Alexandria ALEX

Alex-ID: agm096741799 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pr2Zn4Ni
Alex-ID
agm096741799
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
158.42
ų
Cell a
4.2872
Å
Cell b
4.9668
Å
Cell c
7.4396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Zn4Ni
Pr
2.00 · 28.6%
Zn
4.00 · 57.1%
Ni
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-0.1704
eV/atom
Corrected total energy
-21.6576
eV
Raw total energy
-21.6576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
6.4795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

PrZn2Ni PrZn2

Computed at

2025-04-11 09:51:32

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: agm096741799).

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 agm096741799
data_agm096741799
_cell_length_a     4.28717
_cell_length_b     4.96684
_cell_length_c     7.43958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.41644
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.17160 1.00000
  Zn2 Zn 0.50000 0.00000 0.66152 1.00000
  Zn3 Zn 0.50000 0.00000 0.33848 1.00000
  Zn4 Zn 0.00000 0.00000 0.82840 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
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