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Y6AlAg3

Alexandria ALEX

Alex-ID: agm006072083 · Space group: P2_1/m (#11)

Basic Information

Formula
Y6AlAg3
Alex-ID
agm006072083
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
521.85
ų
Cell a
5.0499
Å
Cell b
9.1899
Å
Cell c
11.5770
Å
α angle
103.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6AlAg3
Y
12.00 · 60.0%
Al
2.00 · 10.0%
Ag
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.2353
eV/atom
Corrected total energy
-106.8608
eV
Raw total energy
-106.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
18.5214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

Y2Al Y YAg

Computed at

2023-09-07 09:05:41

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: agm006072083).

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 agm006072083
data_agm006072083
_cell_length_a     5.04991
_cell_length_b     9.18989
_cell_length_c     11.57696
_cell_angle_alpha  103.75903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       521.84802
_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 0.50531 0.11422 1.00000
  Y2 Y 0.75000 0.49469 0.88578 1.00000
  Y3 Y 0.25000 0.11526 0.16665 1.00000
  Y4 Y 0.75000 0.88474 0.83335 1.00000
  Y5 Y 0.25000 0.64851 0.69721 1.00000
  Y6 Y 0.75000 0.35149 0.30279 1.00000
  Y7 Y 0.25000 0.24434 0.48352 1.00000
  Y8 Y 0.75000 0.75566 0.51648 1.00000
  Y9 Y 0.25000 0.85565 0.34395 1.00000
  Y10 Y 0.75000 0.14435 0.65605 1.00000
  Y11 Y 0.25000 0.14388 0.88890 1.00000
  Y12 Y 0.75000 0.85612 0.11110 1.00000
  Al1 Al 0.25000 0.95174 0.62890 1.00000
  Al2 Al 0.75000 0.04826 0.37110 1.00000
  Ag1 Ag 0.25000 0.53737 0.38984 1.00000
  Ag2 Ag 0.75000 0.46263 0.61016 1.00000
  Ag3 Ag 0.25000 0.35277 0.74326 1.00000
  Ag4 Ag 0.75000 0.64723 0.25674 1.00000
  Ag5 Ag 0.25000 0.77395 0.96765 1.00000
  Ag6 Ag 0.75000 0.22605 0.03235 1.00000
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