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Y7(ZnCu)2

Alexandria ALEX

Alex-ID: agm003322751 · Space group: Cmmm (#65)

Basic Information

Formula
Y7(ZnCu)2
Alex-ID
agm003322751
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
297.23
ų
Cell a
6.6976
Å
Cell b
7.1015
Å
Cell c
6.6976
Å
α angle
90.00
°
β angle
111.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7(ZnCu)2
Y
7.00 · 63.6%
Zn
2.00 · 18.2%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-56.0212
eV
Raw total energy
-56.0212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Y2Zn Y YCu

Computed at

2022-01-24 12:17:24.729838

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: agm003322751).

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 agm003322751
data_agm003322751
_cell_length_a     6.69763
_cell_length_b     7.10154
_cell_length_c     6.69763
_cell_angle_alpha  89.99818
_cell_angle_beta   111.08648
_cell_angle_gamma  90.00182
_cell_volume       297.23080
_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
  Y1 Y 0.99979 0.26677 0.50034 1.00000
  Y2 Y 0.50034 0.73323 0.99979 1.00000
  Y3 Y 0.00021 0.73323 0.49966 1.00000
  Y4 Y 0.49966 0.26677 0.00021 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.50022 0.74523 0.49978 1.00000
  Y7 Y 0.49978 0.25477 0.50022 1.00000
  Zn1 Zn 0.83432 0.50000 0.83432 1.00000
  Zn2 Zn 0.16568 0.50000 0.16568 1.00000
  Cu1 Cu 0.69892 0.99998 0.30108 1.00000
  Cu2 Cu 0.30108 0.00002 0.69892 1.00000
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