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Zr2Cu7

Alexandria ALEX

Alex-ID: agm007808740 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Cu7
Alex-ID
agm007808740
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.73
ų
Cell a
4.8511
Å
Cell b
4.8511
Å
Cell c
6.5344
Å
α angle
82.07
°
β angle
82.07
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cu7
Zr
2.00 · 22.2%
Cu
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-47.1836
eV
Raw total energy
-47.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Zr3Cu8 Zr14Cu51

Computed at

2024-03-04 12:29:50.173624

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: agm007808740).

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 agm007808740
data_agm007808740
_cell_length_a     4.85105
_cell_length_b     4.85105
_cell_length_c     6.53441
_cell_angle_alpha  82.07386
_cell_angle_beta   82.07386
_cell_angle_gamma  120.19216
_cell_volume       127.72670
_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 0.10370 0.10370 0.73291 1.00000
  Zr2 Zr 0.89630 0.89630 0.26709 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.53312 0.20706 0.34800 1.00000
  Cu4 Cu 0.20706 0.53312 0.34800 1.00000
  Cu5 Cu 0.46688 0.79294 0.65200 1.00000
  Cu6 Cu 0.79294 0.46688 0.65200 1.00000
  Cu7 Cu 0.50000 0.50000 0.00000 1.00000
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