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Y8Zn2Cu

Alexandria ALEX

Alex-ID: agm003528016 · Space group: C2/m (#12)

Basic Information

Formula
Y8Zn2Cu
Alex-ID
agm003528016
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.56
ų
Cell a
5.1144
Å
Cell b
6.8036
Å
Cell c
9.2526
Å
α angle
105.28
°
β angle
106.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Zn2Cu
Y
8.00 · 72.7%
Zn
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.1290
eV/atom
Corrected total energy
-59.8402
eV
Raw total energy
-59.8402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9603
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Y2Zn Y YCu

Computed at

2022-03-15 03:45:41.739418

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: agm003528016).

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 agm003528016
data_agm003528016
_cell_length_a     5.11438
_cell_length_b     6.80361
_cell_length_c     9.25259
_cell_angle_alpha  105.27918
_cell_angle_beta   106.04402
_cell_angle_gamma  90.00000
_cell_volume       297.55586
_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 0.40918 0.55024 0.81836 1.00000
  Y2 Y 0.66287 0.97180 0.32574 1.00000
  Y3 Y 0.79921 0.68008 0.59842 1.00000
  Y4 Y 0.97205 0.21776 0.94410 1.00000
  Y5 Y 0.20079 0.31992 0.40158 1.00000
  Y6 Y 0.33713 0.02820 0.67426 1.00000
  Y7 Y 0.59082 0.44976 0.18164 1.00000
  Y8 Y 0.02795 0.78224 0.05590 1.00000
  Zn1 Zn 0.81351 0.27173 0.62702 1.00000
  Zn2 Zn 0.18649 0.72827 0.37298 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
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