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Al6CuNi2

Alexandria ALEX

Alex-ID: agm005643939 · Space group: C2/m (#12)

Basic Information

Formula
Al6CuNi2
Alex-ID
agm005643939
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.83
ų
Cell a
3.8314
Å
Cell b
6.1182
Å
Cell c
6.5457
Å
α angle
74.73
°
β angle
72.98
°
γ angle
71.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6CuNi2
Al
6.00 · 66.7%
Cu
1.00 · 11.1%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.2678
eV/atom
Corrected total energy
-40.6107
eV
Raw total energy
-40.6107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_944_spg12

Decomposition

Al3Ni Al2Cu Al3Ni2

Computed at

2023-07-06 10:32:33.687825

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: agm005643939).

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 agm005643939
data_agm005643939
_cell_length_a     3.83145
_cell_length_b     6.11822
_cell_length_c     6.54572
_cell_angle_alpha  74.73053
_cell_angle_beta   72.98220
_cell_angle_gamma  71.75276
_cell_volume       136.83161
_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
  Al1 Al 0.01214 0.15485 0.82086 1.00000
  Al2 Al 0.26014 0.34926 0.13047 1.00000
  Al3 Al 0.73986 0.65074 0.86953 1.00000
  Al4 Al 0.32406 0.82741 0.52446 1.00000
  Al5 Al 0.67594 0.17259 0.47554 1.00000
  Al6 Al 0.98786 0.84515 0.17914 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.41304 0.43001 0.74391 1.00000
  Ni2 Ni 0.58696 0.56999 0.25609 1.00000
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