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HEAS Data Platform · Materials Science Database

Y6Al3Co5Si

Alexandria ALEX

Alex-ID: agm010609035 · Space group: P-6m2 (#187)

Basic Information

Formula
Y6Al3Co5Si
Alex-ID
agm010609035
Elements
4
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
288.86
ų
Cell a
9.0700
Å
Cell b
9.0700
Å
Cell c
4.0546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Al3Co5Si
Y
6.00 · 40.0%
Al
3.00 · 20.0%
Co
5.00 · 33.3%
Si
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.4507
eV/atom
Corrected total energy
-97.8169
eV
Raw total energy
-97.8168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.6115
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB3C5D6_5_spg187

Decomposition

Y2Al3Co2 Y2AlCo2 YCoSi Y5Si3

Computed at

2025-02-28 10:04:17

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: agm010609035).

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 agm010609035
data_agm010609035
_cell_length_a     9.07002
_cell_length_b     9.07002
_cell_length_c     4.05456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       288.86257
_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 0.70074 0.85037 0.00000 1.00000
  Y2 Y 0.14963 0.85037 0.00000 1.00000
  Y3 Y 0.14963 0.29926 0.00000 1.00000
  Y4 Y 0.40800 0.20400 0.50000 1.00000
  Y5 Y 0.79600 0.20400 0.50000 1.00000
  Y6 Y 0.79600 0.59200 0.50000 1.00000
  Al1 Al 0.13270 0.56635 0.50000 1.00000
  Al2 Al 0.43365 0.56635 0.50000 1.00000
  Al3 Al 0.43365 0.86730 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.95931 0.47965 0.00000 1.00000
  Co3 Co 0.52035 0.47965 0.00000 1.00000
  Co4 Co 0.52035 0.04069 0.00000 1.00000
  Co5 Co 0.66667 0.33333 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
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