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Y2Zn3Cu12Ag

Alexandria ALEX

Alex-ID: agm004498451 · Space group: R-3m (#166)

Basic Information

Formula
Y2Zn3Cu12Ag
Alex-ID
agm004498451
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.03
ų
Cell a
9.5178
Å
Cell b
9.5178
Å
Cell c
9.5178
Å
α angle
38.78
°
β angle
38.78
°
γ angle
38.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zn3Cu12Ag
Y
2.00 · 11.1%
Zn
3.00 · 16.7%
Cu
12.00 · 66.7%
Ag
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3217
eV/atom
Formation energy
0.1665
eV/atom
Corrected total energy
-66.5336
eV
Raw total energy
-66.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

YZn2Cu3 YCu4Ag Y14Ag51 Cu

Computed at

2022-06-19 07:15:19.118486

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: agm004498451).

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 agm004498451
data_agm004498451
_cell_length_a     9.51784
_cell_length_b     9.51784
_cell_length_c     9.51784
_cell_angle_alpha  38.77770
_cell_angle_beta   38.77770
_cell_angle_gamma  38.77770
_cell_volume       304.02637
_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 0.64048 0.64048 0.64048 1.00000
  Y2 Y 0.35952 0.35952 0.35952 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.41778 0.41778 0.79692 1.00000
  Cu2 Cu 0.87394 0.87394 0.45139 1.00000
  Cu3 Cu 0.45139 0.87394 0.87394 1.00000
  Cu4 Cu 0.79692 0.41778 0.41778 1.00000
  Cu5 Cu 0.87394 0.45139 0.87394 1.00000
  Cu6 Cu 0.41778 0.79692 0.41778 1.00000
  Cu7 Cu 0.58222 0.58222 0.20308 1.00000
  Cu8 Cu 0.12606 0.12606 0.54861 1.00000
  Cu9 Cu 0.54861 0.12606 0.12606 1.00000
  Cu10 Cu 0.20308 0.58222 0.58222 1.00000
  Cu11 Cu 0.12606 0.54861 0.12606 1.00000
  Cu12 Cu 0.58222 0.20308 0.58222 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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