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Y(AlAg)3

Alexandria ALEX

Alex-ID: agm005403797 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Y(AlAg)3
Alex-ID
agm005403797
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
338.40
ų
Cell a
6.9686
Å
Cell b
6.9686
Å
Cell c
6.9686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(AlAg)3
Y
2.00 · 14.3%
Al
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5964
eV/atom
Formation energy
0.3006
eV/atom
Corrected total energy
-48.2980
eV
Raw total energy
-48.2980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Y3Al7Ag2 Y(AlAg2)4 YAl5Ag7

Computed at

2022-10-02 17:58:50

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: agm005403797).

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 agm005403797
data_agm005403797
_cell_length_a     6.96855
_cell_length_b     6.96855
_cell_length_c     6.96855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.39789
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.25000 0.50000 1.00000
  Al2 Al 0.00000 0.75000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.75000 1.00000
  Al4 Al 0.75000 0.50000 0.00000 1.00000
  Al5 Al 0.50000 0.00000 0.25000 1.00000
  Al6 Al 0.25000 0.50000 0.00000 1.00000
  Ag1 Ag 0.25000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.25000 1.00000
  Ag3 Ag 0.50000 0.75000 0.00000 1.00000
  Ag4 Ag 0.75000 0.00000 0.50000 1.00000
  Ag5 Ag 0.00000 0.50000 0.75000 1.00000
  Ag6 Ag 0.50000 0.25000 0.00000 1.00000
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