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Al(CrNi)2

Alexandria ALEX

Alex-ID: agm002196847 · Space group: Immm (#71)

Basic Information

Formula
Al(CrNi)2
Alex-ID
agm002196847
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
62.44
ų
Cell a
4.0854
Å
Cell b
4.4280
Å
Cell c
4.4280
Å
α angle
71.19
°
β angle
62.53
°
γ angle
62.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(CrNi)2
Ni
2.00 · 40.0%
Al
1.00 · 20.0%
Cr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3879
eV/atom
Formation energy
0.0763
eV/atom
Corrected total energy
-34.1786
eV
Raw total energy
-34.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
4.3372
Total magnetisation
0.8821
μB

Additional Information

Prototype ID

AB2C2_60_spg71

Decomposition

Al5Ni11 Al3Ni5 Cr

Computed at

2018-06-25 12:38:32

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: agm002196847).

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 agm002196847
data_agm002196847
_cell_length_a     4.08542
_cell_length_b     4.42799
_cell_length_c     4.42798
_cell_angle_alpha  71.18849
_cell_angle_beta   62.52778
_cell_angle_gamma  62.52782
_cell_volume       62.44142
_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
  Ni1 Ni 0.50000 0.27576 0.72424 1.00000
  Ni2 Ni 0.50000 0.72424 0.27576 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.83059 0.66941 0.66941 1.00000
  Cr2 Cr 0.16941 0.33059 0.33059 1.00000
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