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Zr2Cu5Ni4

Alexandria ALEX

Alex-ID: agm003365682 · Space group: Fmmm (#69)

Basic Information

Formula
Zr2Cu5Ni4
Alex-ID
agm003365682
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
156.00
ų
Cell a
4.8065
Å
Cell b
4.6879
Å
Cell c
8.4141
Å
α angle
81.58
°
β angle
73.40
°
γ angle
59.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cu5Ni4
Zr
2.00 · 18.2%
Cu
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
-0.0712
eV/atom
Corrected total energy
-61.8143
eV
Raw total energy
-61.8143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Zr14Cu51 ZrNi3 Cu

Computed at

2022-02-05 11:00:18.916565

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: agm003365682).

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 agm003365682
data_agm003365682
_cell_length_a     4.80649
_cell_length_b     4.68791
_cell_length_c     8.41411
_cell_angle_alpha  81.58032
_cell_angle_beta   73.40404
_cell_angle_gamma  59.15967
_cell_volume       156.00088
_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
  Zr1 Zr 0.86997 0.00000 0.26005 1.00000
  Zr2 Zr 0.13003 1.00000 0.73995 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.25000 0.50000 0.50000 1.00000
  Cu5 Cu 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.46509 0.32528 0.74454 1.00000
  Ni2 Ni 0.53491 0.67472 0.25546 1.00000
  Ni3 Ni 0.20963 0.32528 0.25546 1.00000
  Ni4 Ni 0.79037 0.67472 0.74454 1.00000
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