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ZnCu12Ni7

Alexandria ALEX

Alex-ID: agm003701351 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
ZnCu12Ni7
Alex-ID
agm003701351
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
240.01
ų
Cell a
6.6103
Å
Cell b
6.6103
Å
Cell c
6.6103
Å
α angle
107.08
°
β angle
107.08
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu12Ni7
Zn
1.00 · 5.0%
Cu
12.00 · 60.0%
Ni
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-89.0450
eV
Raw total energy
-89.0450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
14.6101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

Ni Cu ZnNi

Computed at

2022-04-13 20:52:00.238956

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: agm003701351).

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 agm003701351
data_agm003701351
_cell_length_a     6.61028
_cell_length_b     6.61028
_cell_length_c     6.61028
_cell_angle_alpha  107.08148
_cell_angle_beta   107.08148
_cell_angle_gamma  107.08148
_cell_volume       240.01337
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.77201 0.33312 0.62704 1.00000
  Cu2 Cu 0.66688 0.37296 0.22799 1.00000
  Cu3 Cu 0.40399 0.04458 0.30050 1.00000
  Cu4 Cu 0.95542 0.69950 0.59601 1.00000
  Cu5 Cu 0.37296 0.22799 0.66688 1.00000
  Cu6 Cu 0.69950 0.59601 0.95542 1.00000
  Cu7 Cu 0.30050 0.40399 0.04458 1.00000
  Cu8 Cu 0.62704 0.77201 0.33312 1.00000
  Cu9 Cu 0.04458 0.30050 0.40399 1.00000
  Cu10 Cu 0.59601 0.95542 0.69950 1.00000
  Cu11 Cu 0.33312 0.62704 0.77201 1.00000
  Cu12 Cu 0.22799 0.66688 0.37296 1.00000
  Ni1 Ni 0.10436 0.67347 0.98656 1.00000
  Ni2 Ni 0.32653 0.01344 0.89564 1.00000
  Ni3 Ni 0.01344 0.89564 0.32653 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  Ni5 Ni 0.98656 0.10436 0.67347 1.00000
  Ni6 Ni 0.67347 0.98656 0.10436 1.00000
  Ni7 Ni 0.89564 0.32653 0.01344 1.00000
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