Navigation

HEAS Data Platform · Materials Science Database

Y2AlAg3

Alexandria ALEX

Alex-ID: agm003427899 · Space group: Fmmm (#69)

Basic Information

Formula
Y2AlAg3
Alex-ID
agm003427899
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
265.31
ų
Cell a
5.8219
Å
Cell b
5.8219
Å
Cell c
8.8945
Å
α angle
103.30
°
β angle
103.30
°
γ angle
107.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlAg3
Y
4.00 · 33.3%
Al
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.3244
eV/atom
Corrected total energy
-54.3431
eV
Raw total energy
-54.3431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
7.9141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

YAlAg YAg2

Computed at

2022-02-12 14:44:01.070332

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: agm003427899).

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 agm003427899
data_agm003427899
_cell_length_a     5.82186
_cell_length_b     5.82186
_cell_length_c     8.89453
_cell_angle_alpha  103.30218
_cell_angle_beta   103.30218
_cell_angle_gamma  107.27484
_cell_volume       265.31186
_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 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75459 0.75459 0.00000 1.00000
  Y3 Y 0.75000 0.25000 0.50000 1.00000
  Y4 Y 0.24541 0.24541 0.00000 1.00000
  Al1 Al 0.66680 0.66680 0.33359 1.00000
  Al2 Al 0.33320 0.33320 0.66641 1.00000
  Ag1 Ag 0.34324 0.82715 0.17039 1.00000
  Ag2 Ag 0.17285 0.65676 0.82961 1.00000
  Ag3 Ag 0.65676 0.17285 0.82961 1.00000
  Ag4 Ag 0.82715 0.34324 0.17039 1.00000
  Ag5 Ag 0.17127 0.17127 0.34254 1.00000
  Ag6 Ag 0.82873 0.82873 0.65746 1.00000
Get direct link