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HEAS Data Platform · Materials Science Database

Y6Al3Ni4GeRu

Alexandria ALEX

Alex-ID: agm010658331 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Y6Al3Ni4GeRu
Alex-ID
agm010658331
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
299.32
ų
Cell a
9.1645
Å
Cell b
9.1645
Å
Cell c
4.1151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Al3Ni4GeRu
Y
6.00 · 40.0%
Al
3.00 · 20.0%
Ni
4.00 · 26.7%
Ge
1.00 · 6.7%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.5996
eV/atom
Corrected total energy
-96.0373
eV
Raw total energy
-96.0373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

YAlRu Y2AlNi2 Al3NiRu2 Y5Ge3 YNi

Computed at

2024-03-02 22:42:04.710588

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: agm010658331).

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 agm010658331
data_agm010658331
_cell_length_a     9.16455
_cell_length_b     9.16455
_cell_length_c     4.11510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       299.31845
_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 0.70133 0.85066 0.00000 1.00000
  Y2 Y 0.14934 0.85066 0.00000 1.00000
  Y3 Y 0.14934 0.29867 0.00000 1.00000
  Y4 Y 0.40857 0.20429 0.50000 1.00000
  Y5 Y 0.79571 0.20429 0.50000 1.00000
  Y6 Y 0.79571 0.59143 0.50000 1.00000
  Al1 Al 0.13619 0.56810 0.50000 1.00000
  Al2 Al 0.43190 0.56810 0.50000 1.00000
  Al3 Al 0.43190 0.86381 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.97503 0.48751 0.00000 1.00000
  Ni3 Ni 0.51249 0.48751 0.00000 1.00000
  Ni4 Ni 0.51249 0.02497 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.66667 0.33333 0.00000 1.00000
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