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Y6Al3CoNi4Ge

Alexandria ALEX

Alex-ID: agm010641908 · Space group: P-6m2 (#187)

Basic Information

Formula
Y6Al3CoNi4Ge
Alex-ID
agm010641908
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
294.41
ų
Cell a
9.1008
Å
Cell b
9.1008
Å
Cell c
4.1045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Al3CoNi4Ge
Y
6.00 · 40.0%
Al
3.00 · 20.0%
Co
1.00 · 6.7%
Ni
4.00 · 26.7%
Ge
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.5799
eV/atom
Corrected total energy
-93.5906
eV
Raw total energy
-93.5906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2092
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Y2AlCo2 Y5Ge3 Y2AlNi2 YAlNi AlCo

Computed at

2024-12-04 18:40:55

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: agm010641908).

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 agm010641908
data_agm010641908
_cell_length_a     9.10084
_cell_length_b     9.10084
_cell_length_c     4.10450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       294.41137
_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 0.36690 0.18345 0.50000 1.00000
  Y2 Y 0.81655 0.18345 0.50000 1.00000
  Y3 Y 0.81655 0.63310 0.50000 1.00000
  Y4 Y 0.07811 0.53906 0.00000 1.00000
  Y5 Y 0.46094 0.53906 0.00000 1.00000
  Y6 Y 0.46094 0.92189 0.00000 1.00000
  Al1 Al 0.80132 0.90066 0.00000 1.00000
  Al2 Al 0.09934 0.90066 0.00000 1.00000
  Al3 Al 0.09934 0.19868 0.00000 1.00000
  Co1 Co 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.63204 0.81602 0.50000 1.00000
  Ni3 Ni 0.18398 0.81602 0.50000 1.00000
  Ni4 Ni 0.18398 0.36796 0.50000 1.00000
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
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