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Y(Zn3Ag2)2

Alexandria ALEX

Alex-ID: agm003661519 · Space group: I-42m (#121)

Basic Information

Formula
Y(Zn3Ag2)2
Alex-ID
agm003661519
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
220.25
ų
Cell a
6.8191
Å
Cell b
6.8191
Å
Cell c
6.8191
Å
α angle
88.06
°
β angle
121.13
°
γ angle
121.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Zn3Ag2)2
Y
1.00 · 9.1%
Zn
6.00 · 54.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-25.1699
eV
Raw total energy
-25.1699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Y2Zn15Ag2 Y(ZnAg)6 Y2Zn3Ag4

Computed at

2022-04-08 14:20:40.941294

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: agm003661519).

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 agm003661519
data_agm003661519
_cell_length_a     6.81905
_cell_length_b     6.81905
_cell_length_c     6.81905
_cell_angle_alpha  88.05592
_cell_angle_beta   121.12869
_cell_angle_gamma  121.12869
_cell_volume       220.24857
_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 1.00000 0.88914 0.48541 1.00000
  Zn2 Zn 1.00000 0.48541 0.88914 1.00000
  Zn3 Zn 0.59627 0.11086 0.11086 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.40373 0.51459 0.51459 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 1.00000 0.23937 0.58456 1.00000
  Ag2 Ag 0.65482 0.41544 0.41544 1.00000
  Ag3 Ag 1.00000 0.58456 0.23937 1.00000
  Ag4 Ag 0.34518 0.76063 0.76063 1.00000
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