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Zr2Cu3Ni

Alexandria ALEX

Alex-ID: agm005893751 · Space group: C2/c (#15)

Basic Information

Formula
Zr2Cu3Ni
Alex-ID
agm005893751
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.03
ų
Cell a
4.8292
Å
Cell b
4.8292
Å
Cell c
9.0062
Å
α angle
109.21
°
β angle
109.21
°
γ angle
86.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cu3Ni
Zr
4.00 · 33.3%
Cu
6.00 · 50.0%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.1361
eV/atom
Corrected total energy
-72.3529
eV
Raw total energy
-72.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
6.9345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1415_spg15

Decomposition

Zr3Cu8 Zr14Cu51 ZrNi

Computed at

2023-08-23 11:56:22.470677

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: agm005893751).

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 agm005893751
data_agm005893751
_cell_length_a     4.82921
_cell_length_b     4.82921
_cell_length_c     9.00621
_cell_angle_alpha  109.20810
_cell_angle_beta   109.20811
_cell_angle_gamma  86.52315
_cell_volume       187.03453
_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 0.15971 0.31260 0.11910 1.00000
  Zr2 Zr 0.68740 0.84029 0.38090 1.00000
  Zr3 Zr 0.84029 0.68740 0.88090 1.00000
  Zr4 Zr 0.31260 0.15971 0.61910 1.00000
  Cu1 Cu 0.22901 0.55412 0.44870 1.00000
  Cu2 Cu 0.44588 0.77099 0.05130 1.00000
  Cu3 Cu 0.77099 0.44588 0.55130 1.00000
  Cu4 Cu 0.55412 0.22901 0.94870 1.00000
  Cu5 Cu 0.74985 0.25015 0.25000 1.00000
  Cu6 Cu 0.25015 0.74985 0.75000 1.00000
  Ni1 Ni 0.12505 0.87495 0.25000 1.00000
  Ni2 Ni 0.87495 0.12505 0.75000 1.00000
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