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Y2Ag3

Alexandria ALEX

Alex-ID: agm003204751 · Space group: Fdd2 (#43)

Basic Information

Formula
Y2Ag3
Alex-ID
agm003204751
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
234.29
ų
Cell a
5.9530
Å
Cell b
5.9530
Å
Cell c
8.1882
Å
α angle
79.50
°
β angle
79.50
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ag3
Ag
6.00 · 60.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.2378
eV/atom
Corrected total energy
-45.3376
eV
Raw total energy
-45.3376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
8.3953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

YAg2 YAg

Computed at

2021-12-03 23:58:18.672944

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: agm003204751).

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 agm003204751
data_agm003204751
_cell_length_a     5.95297
_cell_length_b     5.95297
_cell_length_c     8.18816
_cell_angle_alpha  79.49581
_cell_angle_beta   79.49581
_cell_angle_gamma  119.89960
_cell_volume       234.28681
_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
  Ag1 Ag 0.67728 0.81204 0.76075 1.00000
  Ag2 Ag 0.57279 0.43803 0.23925 1.00000
  Ag3 Ag 0.18803 0.82279 0.73925 1.00000
  Ag4 Ag 0.56204 0.92728 0.26075 1.00000
  Ag5 Ag 0.98222 0.98222 1.00000 1.00000
  Ag6 Ag 0.73222 0.23222 0.50000 1.00000
  Y1 Y 0.61014 0.26322 0.89436 1.00000
  Y2 Y 0.15757 0.50450 0.10564 1.00000
  Y3 Y 0.25450 0.40757 0.60564 1.00000
  Y4 Y 0.01322 0.86014 0.39436 1.00000
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