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Y3Zn3Cu8

Alexandria ALEX

Alex-ID: agm005680072 · Space group: Immm (#71)

Basic Information

Formula
Y3Zn3Cu8
Alex-ID
agm005680072
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.90
ų
Cell a
4.2217
Å
Cell b
7.8900
Å
Cell c
7.8900
Å
α angle
68.18
°
β angle
74.48
°
γ angle
74.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn3Cu8
Y
3.00 · 21.4%
Zn
3.00 · 21.4%
Cu
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.2024
eV/atom
Corrected total energy
-59.3375
eV
Raw total energy
-59.3375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

YZn2Cu3 YCu5 YCu2

Computed at

2023-06-29 09:31:42.165628

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: agm005680072).

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 agm005680072
data_agm005680072
_cell_length_a     4.22165
_cell_length_b     7.89003
_cell_length_c     7.89003
_cell_angle_alpha  68.18397
_cell_angle_beta   74.48261
_cell_angle_gamma  74.48261
_cell_volume       230.90456
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79899 0.20101 0.20101 1.00000
  Y3 Y 0.20101 0.79899 0.79899 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.79104 0.20896 1.00000
  Zn3 Zn 0.00000 0.20896 0.79104 1.00000
  Cu1 Cu 0.62855 0.08996 0.65294 1.00000
  Cu2 Cu 0.37145 0.91004 0.34706 1.00000
  Cu3 Cu 0.62855 0.65294 0.08996 1.00000
  Cu4 Cu 0.37145 0.34706 0.91004 1.00000
  Cu5 Cu 0.82944 0.81200 0.52911 1.00000
  Cu6 Cu 0.17056 0.18800 0.47089 1.00000
  Cu7 Cu 0.82944 0.52911 0.81200 1.00000
  Cu8 Cu 0.17056 0.47089 0.18800 1.00000
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