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Y(Ga2Ag3)2

Alexandria ALEX

Alex-ID: agm003661518 · Space group: I-42m (#121)

Basic Information

Formula
Y(Ga2Ag3)2
Alex-ID
agm003661518
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
222.72
ų
Cell a
6.8424
Å
Cell b
6.8424
Å
Cell c
6.8424
Å
α angle
88.15
°
β angle
121.07
°
γ angle
121.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ga2Ag3)2
Y
1.00 · 9.1%
Ga
4.00 · 36.4%
Ag
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-0.0368
eV/atom
Corrected total energy
-36.0925
eV
Raw total energy
-36.0925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

GaAg3 Y3Ga8Ag3 Ag

Computed at

2022-04-08 11:11:33.983098

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: agm003661518).

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 agm003661518
data_agm003661518
_cell_length_a     6.84240
_cell_length_b     6.84240
_cell_length_c     6.84240
_cell_angle_alpha  88.15118
_cell_angle_beta   121.07310
_cell_angle_gamma  121.07310
_cell_volume       222.72189
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.25022 0.59721 1.00000
  Ga2 Ga 0.65301 0.40279 0.40279 1.00000
  Ga3 Ga 0.00000 0.59721 0.25022 1.00000
  Ga4 Ga 0.34699 0.74978 0.74978 1.00000
  Ag1 Ag 0.00000 0.88633 0.52735 1.00000
  Ag2 Ag 0.00000 0.52735 0.88633 1.00000
  Ag3 Ag 0.64102 0.11367 0.11367 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.35898 0.47265 0.47265 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
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