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Y3In2Ag

Alexandria ALEX

Alex-ID: agm005709252 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3In2Ag
Alex-ID
agm005709252
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
312.33
ų
Cell a
5.2753
Å
Cell b
5.2753
Å
Cell c
12.9596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3In2Ag
Y
6.00 · 50.0%
In
4.00 · 33.3%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.4361
eV/atom
Corrected total energy
-60.7929
eV
Raw total energy
-60.7929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Y5In4Ag Y2InAg

Computed at

2023-08-25 08:32:26.012631

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: agm005709252).

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 agm005709252
data_agm005709252
_cell_length_a     5.27532
_cell_length_b     5.27532
_cell_length_c     12.95955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       312.33300
_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 0.33333 0.66667 0.41694 1.00000
  Y2 Y 0.66667 0.33333 0.08702 1.00000
  Y3 Y 0.00000 0.00000 0.74686 1.00000
  Y4 Y 0.00000 0.00000 0.25314 1.00000
  Y5 Y 0.33333 0.66667 0.91298 1.00000
  Y6 Y 0.66667 0.33333 0.58306 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.33333 0.66667 0.17121 1.00000
  In3 In 0.66667 0.33333 0.82879 1.00000
  In4 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33333 0.66667 0.66887 1.00000
  Ag2 Ag 0.66667 0.33333 0.33113 1.00000
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