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Y6In3Ag

Alexandria ALEX

Alex-ID: agm006072045 · Space group: P2_1/m (#11)

Basic Information

Formula
Y6In3Ag
Alex-ID
agm006072045
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
548.60
ų
Cell a
5.3250
Å
Cell b
9.3081
Å
Cell c
11.6924
Å
α angle
108.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6In3Ag
Y
12.00 · 60.0%
In
6.00 · 30.0%
Ag
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.3424
eV/atom
Corrected total energy
-106.7256
eV
Raw total energy
-106.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
21.3659
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_1096_spg11

Decomposition

Y2InAg Y2In

Computed at

2023-09-23 07:56:46

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: agm006072045).

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 agm006072045
data_agm006072045
_cell_length_a     5.32499
_cell_length_b     9.30815
_cell_length_c     11.69244
_cell_angle_alpha  108.80830
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       548.59892
_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 0.46227 0.08613 1.00000
  Y2 Y 0.75000 0.53773 0.91387 1.00000
  Y3 Y 0.25000 0.13552 0.16316 1.00000
  Y4 Y 0.75000 0.86448 0.83684 1.00000
  Y5 Y 0.25000 0.66676 0.67126 1.00000
  Y6 Y 0.75000 0.33324 0.32874 1.00000
  Y7 Y 0.25000 0.23858 0.49678 1.00000
  Y8 Y 0.75000 0.76142 0.50322 1.00000
  Y9 Y 0.25000 0.84509 0.31098 1.00000
  Y10 Y 0.75000 0.15491 0.68902 1.00000
  Y11 Y 0.25000 0.09926 0.87078 1.00000
  Y12 Y 0.75000 0.90074 0.12922 1.00000
  In1 In 0.25000 0.52650 0.37959 1.00000
  In2 In 0.75000 0.47350 0.62041 1.00000
  In3 In 0.25000 0.38079 0.78317 1.00000
  In4 In 0.75000 0.61921 0.21683 1.00000
  In5 In 0.25000 0.77716 0.97175 1.00000
  In6 In 0.75000 0.22284 0.02825 1.00000
  Ag1 Ag 0.25000 0.95610 0.60165 1.00000
  Ag2 Ag 0.75000 0.04390 0.39835 1.00000
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