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Y3(ZnCu)4

Alexandria ALEX

Alex-ID: agm005693753 · Space group: Immm (#71)

Basic Information

Formula
Y3(ZnCu)4
Alex-ID
agm005693753
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.25
ų
Cell a
4.0596
Å
Cell b
7.1151
Å
Cell c
8.0522
Å
α angle
116.22
°
β angle
104.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ZnCu)4
Y
3.00 · 27.3%
Zn
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.2591
eV/atom
Corrected total energy
-43.9919
eV
Raw total energy
-43.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

YZn2Cu3 YZn2 YCu2

Computed at

2023-06-29 19:45:51.038387

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: agm005693753).

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 agm005693753
data_agm005693753
_cell_length_a     4.05963
_cell_length_b     7.11511
_cell_length_c     8.05215
_cell_angle_alpha  116.21970
_cell_angle_beta   104.60083
_cell_angle_gamma  90.00000
_cell_volume       200.24579
_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 0.12664 0.12664 0.25327 1.00000
  Y2 Y 0.87336 0.87336 0.74673 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.32964 0.13983 0.65929 1.00000
  Zn2 Zn 0.67036 0.48054 0.34071 1.00000
  Zn3 Zn 0.67036 0.86017 0.34071 1.00000
  Zn4 Zn 0.32964 0.51946 0.65929 1.00000
  Cu1 Cu 0.21897 0.71897 0.43793 1.00000
  Cu2 Cu 0.78103 0.28103 0.56207 1.00000
  Cu3 Cu 0.50000 0.81942 1.00000 1.00000
  Cu4 Cu 0.50000 0.18058 0.00000 1.00000
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