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HEAS Data Platform · Materials Science Database

Zn4Cu4Ni3

Alexandria ALEX

Alex-ID: agm005709226 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zn4Cu4Ni3
Alex-ID
agm005709226
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.36
ų
Cell a
2.5476
Å
Cell b
4.1816
Å
Cell c
13.1244
Å
α angle
80.83
°
β angle
84.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Cu4Ni3
Zn
4.00 · 36.4%
Cu
4.00 · 36.4%
Ni
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-38.9427
eV
Raw total energy
-38.9427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
4.9372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Zn8Cu5 Cu ZnNi

Computed at

2023-06-29 21:37:18.711159

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: agm005709226).

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 agm005709226
data_agm005709226
_cell_length_a     2.54760
_cell_length_b     4.18159
_cell_length_c     13.12436
_cell_angle_alpha  80.83302
_cell_angle_beta   84.43015
_cell_angle_gamma  90.00002
_cell_volume       137.35956
_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 0.72662 0.72662 0.54677 1.00000
  Zn2 Zn 0.41083 0.91083 0.17834 1.00000
  Zn3 Zn 0.58917 0.08917 0.82166 1.00000
  Zn4 Zn 0.27338 0.27338 0.45323 1.00000
  Cu1 Cu 0.68057 0.18057 0.63886 1.00000
  Cu2 Cu 0.54523 0.54523 0.90954 1.00000
  Cu3 Cu 0.45477 0.45477 0.09046 1.00000
  Cu4 Cu 0.31943 0.81943 0.36114 1.00000
  Ni1 Ni 0.13629 0.63629 0.72742 1.00000
  Ni2 Ni 0.86371 0.36371 0.27258 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
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