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Zr4Cu5

Alexandria ALEX

Alex-ID: agm005503676 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4Cu5
Alex-ID
agm005503676
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.74
ų
Cell a
6.3430
Å
Cell b
6.3430
Å
Cell c
6.3430
Å
α angle
96.79
°
β angle
96.79
°
γ angle
139.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Cu5
Zr
4.00 · 44.4%
Cu
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-54.8695
eV
Raw total energy
-54.8695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5602
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Zr2Cu Zr7Cu10

Computed at

2023-03-19 13:04:33.651195

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: agm005503676).

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 agm005503676
data_agm005503676
_cell_length_a     6.34301
_cell_length_b     6.34301
_cell_length_c     6.34301
_cell_angle_alpha  96.78817
_cell_angle_beta   96.78817
_cell_angle_gamma  139.78278
_cell_volume       154.73665
_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 0.31488 0.00000 0.31488 1.00000
  Zr2 Zr 0.68512 0.00000 0.68512 1.00000
  Zr3 Zr 0.00000 0.68512 0.68512 1.00000
  Zr4 Zr 0.00000 0.31488 0.31488 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.34405 0.65595 0.00000 1.00000
  Cu3 Cu 0.65595 0.65595 0.31190 1.00000
  Cu4 Cu 0.34405 0.34405 0.68810 1.00000
  Cu5 Cu 0.65595 0.34405 0.00000 1.00000
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