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YZn4Ag

Alexandria ALEX

Alex-ID: agm005779913 · Space group: P6/mmm (#191)

Basic Information

Formula
YZn4Ag
Alex-ID
agm005779913
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
108.32
ų
Cell a
4.3925
Å
Cell b
4.3924
Å
Cell c
6.4828
Å
α angle
90.03
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn4Ag
Y
1.00 · 16.7%
Zn
4.00 · 66.7%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.2529
eV/atom
Corrected total energy
-15.9449
eV
Raw total energy
-15.9449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.8903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

Y3Zn22 Y2Zn3Ag4 YZn3

Computed at

2023-08-05 04:54:32.243224

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: agm005779913).

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 agm005779913
data_agm005779913
_cell_length_a     4.39246
_cell_length_b     4.39238
_cell_length_c     6.48282
_cell_angle_alpha  90.02709
_cell_angle_beta   90.00027
_cell_angle_gamma  120.00280
_cell_volume       108.31542
_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 0.00400 0.49942 0.49824 1.00000
  Zn1 Zn 0.67047 0.83236 0.21861 1.00000
  Zn2 Zn 0.33757 0.16652 0.77752 1.00000
  Zn3 Zn 0.67093 0.83325 0.77757 1.00000
  Zn4 Zn 0.33712 0.16563 0.21858 1.00000
  Ag1 Ag 0.00398 0.49944 0.99831 1.00000
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