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Zr5Cu3

Alexandria ALEX

Alex-ID: agm005492363 · Space group: Cmmm (#65)

Basic Information

Formula
Zr5Cu3
Alex-ID
agm005492363
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
150.89
ų
Cell a
5.7595
Å
Cell b
5.7595
Å
Cell c
4.8442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Cu3
Zr
5.00 · 62.5%
Cu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
0.0248
eV/atom
Corrected total energy
-55.0218
eV
Raw total energy
-55.0218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_239_spg65

Decomposition

Zr2Cu Zr7Cu10

Computed at

2023-03-18 20:26:26.301921

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: agm005492363).

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 agm005492363
data_agm005492363
_cell_length_a     5.75953
_cell_length_b     5.75953
_cell_length_c     4.84425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.11723
_cell_volume       150.89069
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.73627 0.73627 0.50000 1.00000
  Zr5 Zr 0.26373 0.26373 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.76069 0.23931 0.50000 1.00000
  Cu3 Cu 0.23931 0.76069 0.50000 1.00000
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