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YAl3Ag

Alexandria ALEX

Alex-ID: agm005229647 · Space group: I-4m2 (#119)

Basic Information

Formula
YAl3Ag
Alex-ID
agm005229647
Elements
3
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
99.23
ų
Cell a
4.1851
Å
Cell b
4.1831
Å
Cell c
6.3936
Å
α angle
70.90
°
β angle
70.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl3Ag
Y
1.00 · 20.0%
Al
3.00 · 60.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.3535
eV/atom
Corrected total energy
-22.3183
eV
Raw total energy
-22.3183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Y3Al7Ag2 Y4Al12Ag YAl5Ag7

Computed at

2023-04-20 18:14:06.187108

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: agm005229647).

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 agm005229647
data_agm005229647
_cell_length_a     4.18506
_cell_length_b     4.18315
_cell_length_c     6.39357
_cell_angle_alpha  70.90491
_cell_angle_beta   70.89585
_cell_angle_gamma  90.00000
_cell_volume       99.22507
_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 0.00006 0.00006 0.99988 1.00000
  Al1 Al 0.24990 0.74990 0.50020 1.00000
  Al2 Al 0.60957 0.60957 0.78086 1.00000
  Al3 Al 0.39039 0.39039 0.21922 1.00000
  Ag1 Ag 0.75008 0.25008 0.49984 1.00000
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