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Y6Al2Zn3Ag

Alexandria ALEX

Alex-ID: agm044430179 · Space group: Cmmm (#65)

Basic Information

Formula
Y6Al2Zn3Ag
Alex-ID
agm044430179
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
281.82
ų
Cell a
8.0838
Å
Cell b
8.0838
Å
Cell c
7.1949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Al2Zn3Ag
Y
6.00 · 50.0%
Al
2.00 · 16.7%
Zn
3.00 · 25.0%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-57.3914
eV
Raw total energy
-57.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4551
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Y2AlZn Y3ZnAg2 Y3Zn2Ag

Computed at

2025-01-17 15:41:22

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: agm044430179).

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 agm044430179
data_agm044430179
_cell_length_a     8.08377
_cell_length_b     8.08377
_cell_length_c     7.19490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17232
_cell_volume       281.82296
_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 0.33256 0.66744 0.25565 1.00000
  Y2 Y 0.00000 0.00000 0.74447 1.00000
  Y3 Y 0.66744 0.33256 0.74435 1.00000
  Y4 Y 0.66744 0.33256 0.25565 1.00000
  Y5 Y 0.00000 0.00000 0.25553 1.00000
  Y6 Y 0.33256 0.66744 0.74435 1.00000
  Al1 Al 0.16635 0.83365 0.00000 1.00000
  Al2 Al 0.83365 0.16635 0.00000 1.00000
  Zn1 Zn 0.83241 0.16759 0.50000 1.00000
  Zn2 Zn 0.16759 0.83241 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
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