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HEAS Data Platform · Materials Science Database

Zn2CuNi6

Alexandria ALEX

Alex-ID: agm005643905 · Space group: C2/m (#12)

Basic Information

Formula
Zn2CuNi6
Alex-ID
agm005643905
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.21
ų
Cell a
3.6246
Å
Cell b
4.3472
Å
Cell c
7.5475
Å
α angle
105.68
°
β angle
90.00
°
γ angle
114.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CuNi6
Zn
2.00 · 22.2%
Cu
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.0904
eV/atom
Corrected total energy
-42.2331
eV
Raw total energy
-42.2331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.4278
Total magnetisation
0.9275
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

Ni Cu ZnNi

Computed at

2023-07-08 22:12:41.609031

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: agm005643905).

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 agm005643905
data_agm005643905
_cell_length_a     3.62463
_cell_length_b     4.34716
_cell_length_c     7.54750
_cell_angle_alpha  105.67825
_cell_angle_beta   90.00000
_cell_angle_gamma  114.63877
_cell_volume       103.20946
_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
  Zn1 Zn 0.67019 0.34037 0.72394 1.00000
  Zn2 Zn 0.32981 0.65963 0.27606 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33695 0.67390 0.94618 1.00000
  Ni2 Ni 0.66305 0.32610 0.05382 1.00000
  Ni3 Ni 0.99748 0.99495 0.16126 1.00000
  Ni4 Ni 0.66446 0.32891 0.38584 1.00000
  Ni5 Ni 0.00252 0.00505 0.83874 1.00000
  Ni6 Ni 0.33554 0.67109 0.61416 1.00000
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