Navigation

HEAS Data Platform · Materials Science Database

Y4ZnCuAg2

Alexandria ALEX

Alex-ID: agm004792252 · Space group: R-3m (#166)

Basic Information

Formula
Y4ZnCuAg2
Alex-ID
agm004792252
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.21
ų
Cell a
5.0850
Å
Cell b
5.0850
Å
Cell c
8.8185
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ZnCuAg2
Y
4.00 · 50.0%
Zn
1.00 · 12.5%
Cu
1.00 · 12.5%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-39.3449
eV
Raw total energy
-39.3449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Y3ZnAg2 YCu

Computed at

2022-07-14 08:43:00.204232

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: agm004792252).

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 agm004792252
data_agm004792252
_cell_length_a     5.08500
_cell_length_b     5.08500
_cell_length_c     8.81853
_cell_angle_alpha  73.24301
_cell_angle_beta   73.24301
_cell_angle_gamma  60.00000
_cell_volume       186.20870
_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 0.37725 0.37725 0.86824 1.00000
  Y2 Y 0.87303 0.87303 0.38090 1.00000
  Y3 Y 0.12697 0.12697 0.61910 1.00000
  Y4 Y 0.62275 0.62275 0.13176 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.74748 0.74748 0.75755 1.00000
  Ag2 Ag 0.25252 0.25252 0.24245 1.00000
Get direct link