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ZnCu5Ni6

Alexandria ALEX

Alex-ID: agm006089776 · Space group: Immm (#71)

Basic Information

Formula
ZnCu5Ni6
Alex-ID
agm006089776
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.20
ų
Cell a
3.5980
Å
Cell b
7.1102
Å
Cell c
6.6807
Å
α angle
122.15
°
β angle
105.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu5Ni6
Ni
6.00 · 50.0%
Zn
1.00 · 8.3%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-56.4748
eV
Raw total energy
-56.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.5831
Total magnetisation
0.0079
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ni Cu ZnNi

Computed at

2023-09-18 06:57:52.453091

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: agm006089776).

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 agm006089776
data_agm006089776
_cell_length_a     3.59797
_cell_length_b     7.11019
_cell_length_c     6.68075
_cell_angle_alpha  122.14825
_cell_angle_beta   105.60862
_cell_angle_gamma  89.99755
_cell_volume       137.20373
_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
  Ni1 Ni 0.83290 0.58258 0.66571 1.00000
  Ni2 Ni 0.83286 0.08291 0.66565 1.00000
  Ni3 Ni 0.50005 0.74948 0.00006 1.00000
  Ni4 Ni 0.49995 0.25052 0.99994 1.00000
  Ni5 Ni 0.16714 0.91709 0.33435 1.00000
  Ni6 Ni 0.16710 0.41742 0.33429 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66864 0.16918 0.33803 1.00000
  Cu2 Cu 0.33388 0.33382 0.66780 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.66612 0.66618 0.33220 1.00000
  Cu5 Cu 0.33136 0.83082 0.66197 1.00000
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