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Y(Zn3Ag)4

Alexandria ALEX

Alex-ID: agm003589757 · Space group: Im-3 (#204)

Basic Information

Formula
Y(Zn3Ag)4
Alex-ID
agm003589757
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
346.37
ų
Cell a
7.6628
Å
Cell b
7.6628
Å
Cell c
7.6628
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Zn3Ag)4
Y
1.00 · 5.9%
Zn
12.00 · 70.6%
Ag
4.00 · 23.5%

Energy & Stability

Energy above hull
0.3565
eV/atom
Formation energy
0.2046
eV/atom
Corrected total energy
-29.7282
eV
Raw total energy
-29.7282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

ZnAg2 Y2Zn16Ag Zn7Ag6

Computed at

2022-04-04 02:36:15.947745

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: agm003589757).

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 agm003589757
data_agm003589757
_cell_length_a     7.66280
_cell_length_b     7.66280
_cell_length_c     7.66280
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       346.37078
_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 0.85441 0.35706 0.21147 1.00000
  Zn2 Zn 0.35706 0.50266 0.14559 1.00000
  Zn3 Zn 0.78853 0.14559 0.64294 1.00000
  Zn4 Zn 0.35706 0.21147 0.85441 1.00000
  Zn5 Zn 0.21147 0.85441 0.35706 1.00000
  Zn6 Zn 0.64294 0.49734 0.85441 1.00000
  Zn7 Zn 0.50266 0.14559 0.35706 1.00000
  Zn8 Zn 0.49734 0.85441 0.64294 1.00000
  Zn9 Zn 0.64294 0.78853 0.14559 1.00000
  Zn10 Zn 0.85441 0.64294 0.49734 1.00000
  Zn11 Zn 0.14559 0.35706 0.50266 1.00000
  Zn12 Zn 0.14559 0.64294 0.78853 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.00000 0.00000 0.50000 1.00000
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