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ZrCu3

Alexandria ALEX

Alex-ID: agm005492361 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrCu3
Alex-ID
agm005492361
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.17
ų
Cell a
6.9028
Å
Cell b
6.9028
Å
Cell c
6.9028
Å
α angle
142.85
°
β angle
142.85
°
γ angle
53.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu3
Zr
2.00 · 25.0%
Cu
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-41.7083
eV
Raw total energy
-41.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.6525
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_48_spg74

Decomposition

Zr3Cu8 Zr14Cu51

Computed at

2023-03-18 20:27:16.853405

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: agm005492361).

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 agm005492361
data_agm005492361
_cell_length_a     6.90285
_cell_length_b     6.90285
_cell_length_c     6.90285
_cell_angle_alpha  142.85313
_cell_angle_beta   142.85313
_cell_angle_gamma  53.54577
_cell_volume       119.17122
_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 0.36733 0.36733 0.00000 1.00000
  Zr2 Zr 0.63267 0.63267 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.12044 0.12044 0.00000 1.00000
  Cu3 Cu 0.87956 0.87956 0.00000 1.00000
  Cu4 Cu 0.75000 0.25000 0.50000 1.00000
  Cu5 Cu 0.25000 0.75000 0.50000 1.00000
  Cu6 Cu 0.00000 0.50000 0.50000 1.00000
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