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Y(ZnCu2)4

Alexandria ALEX

Alex-ID: agm003671827 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(ZnCu2)4
Alex-ID
agm003671827
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.28
ų
Cell a
4.9334
Å
Cell b
6.5753
Å
Cell c
6.5753
Å
α angle
81.91
°
β angle
67.97
°
γ angle
67.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ZnCu2)4
Y
1.00 · 7.7%
Zn
4.00 · 30.8%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.0876
eV/atom
Corrected total energy
-45.9948
eV
Raw total energy
-45.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

YZn3Cu2 YZn9Cu2 Cu

Computed at

2022-04-20 21:31:12.144515

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: agm003671827).

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 agm003671827
data_agm003671827
_cell_length_a     4.93344
_cell_length_b     6.57534
_cell_length_c     6.57534
_cell_angle_alpha  81.90958
_cell_angle_beta   67.96657
_cell_angle_gamma  67.96657
_cell_volume       183.27911
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 1.00000 0.35576 0.64424 1.00000
  Cu2 Cu 0.00000 0.64424 0.35576 1.00000
  Cu3 Cu 0.35576 0.64424 0.64424 1.00000
  Cu4 Cu 0.64424 0.35576 0.35576 1.00000
  Cu5 Cu 0.50000 0.78096 0.21904 1.00000
  Cu6 Cu 0.50000 0.21904 0.78096 1.00000
  Cu7 Cu 0.28096 0.21904 0.21904 1.00000
  Cu8 Cu 0.71904 0.78096 0.78096 1.00000
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