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Y2Al3Ag5

Alexandria ALEX

Alex-ID: agm005608630 · Space group: Ibam (#72)

Basic Information

Formula
Y2Al3Ag5
Alex-ID
agm005608630
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
405.25
ų
Cell a
5.7377
Å
Cell b
8.9898
Å
Cell c
8.9898
Å
α angle
72.00
°
β angle
71.39
°
γ angle
71.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al3Ag5
Y
4.00 · 20.0%
Al
6.00 · 30.0%
Ag
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.2556
eV/atom
Corrected total energy
-81.9506
eV
Raw total energy
-81.9506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
9.0788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_67_spg72

Decomposition

Y3Al5Ag6 Y(AlAg2)4 Y14Ag51

Computed at

2023-06-13 19:05:20.379495

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: agm005608630).

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 agm005608630
data_agm005608630
_cell_length_a     5.73773
_cell_length_b     8.98983
_cell_length_c     8.98983
_cell_angle_alpha  71.99956
_cell_angle_beta   71.39010
_cell_angle_gamma  71.39010
_cell_volume       405.25029
_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 0.15341 0.56898 0.12420 1.00000
  Y2 Y 0.65341 0.12420 0.56898 1.00000
  Y3 Y 0.84659 0.43102 0.87580 1.00000
  Y4 Y 0.34659 0.87580 0.43102 1.00000
  Al1 Al 0.34763 0.56501 0.73972 1.00000
  Al2 Al 0.84763 0.73972 0.56501 1.00000
  Al3 Al 0.65237 0.43499 0.26028 1.00000
  Al4 Al 0.15237 0.26028 0.43499 1.00000
  Al5 Al 0.25000 0.00000 0.00000 1.00000
  Al6 Al 0.75000 0.00000 0.00000 1.00000
  Ag1 Ag 0.42094 0.26777 0.89035 1.00000
  Ag2 Ag 0.92094 0.89035 0.26777 1.00000
  Ag3 Ag 0.57906 0.73223 0.10965 1.00000
  Ag4 Ag 0.07906 0.10965 0.73223 1.00000
  Ag5 Ag 0.44893 0.80107 0.80107 1.00000
  Ag6 Ag 0.55107 0.19893 0.19893 1.00000
  Ag7 Ag 0.75000 0.50000 0.50000 1.00000
  Ag8 Ag 0.25000 0.50000 0.50000 1.00000
  Ag9 Ag 0.05107 0.19893 0.19893 1.00000
  Ag10 Ag 0.94893 0.80107 0.80107 1.00000
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