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PrZn6CuNi

Alexandria ALEX

Alex-ID: agm005073159 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PrZn6CuNi
Alex-ID
agm005073159
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
367.99
ų
Cell a
8.3654
Å
Cell b
6.9437
Å
Cell c
8.3477
Å
α angle
114.58
°
β angle
120.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZn6CuNi
Pr
2.00 · 11.1%
Zn
12.00 · 66.7%
Cu
2.00 · 11.1%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4712
eV/atom
Formation energy
0.1952
eV/atom
Corrected total energy
-41.2798
eV
Raw total energy
-41.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
10.1976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_121_spg74

Decomposition

PrZn9Cu2 PrZn3Ni2

Computed at

2022-08-09 06:36:48.058848

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: agm005073159).

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 agm005073159
data_agm005073159
_cell_length_a     8.36539
_cell_length_b     6.94370
_cell_length_c     8.34768
_cell_angle_alpha  114.57640
_cell_angle_beta   120.07021
_cell_angle_gamma  90.00000
_cell_volume       367.99231
_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 0.88228 0.63228 0.76457 1.00000
  Pr2 Pr 0.11772 0.36772 0.23543 1.00000
  Zn1 Zn 0.36415 0.61415 0.72830 1.00000
  Zn2 Zn 0.84373 0.09373 0.68746 1.00000
  Zn3 Zn 0.83671 0.04243 0.19620 1.00000
  Zn4 Zn 0.35949 0.65378 0.19620 1.00000
  Zn5 Zn 0.35949 0.04243 0.19620 1.00000
  Zn6 Zn 0.83671 0.65378 0.19620 1.00000
  Zn7 Zn 0.63585 0.38585 0.27170 1.00000
  Zn8 Zn 0.15627 0.90627 0.31254 1.00000
  Zn9 Zn 0.16329 0.95757 0.80380 1.00000
  Zn10 Zn 0.64051 0.34622 0.80380 1.00000
  Zn11 Zn 0.64051 0.95757 0.80380 1.00000
  Zn12 Zn 0.16329 0.34622 0.80380 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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