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AlCrNi

Alexandria ALEX

Alex-ID: agm005484700 · Space group: Imma (#74)

Basic Information

Formula
AlCrNi
Alex-ID
agm005484700
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
76.80
ų
Cell a
4.9025
Å
Cell b
4.9025
Å
Cell c
4.9025
Å
α angle
127.29
°
β angle
121.49
°
γ angle
82.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCrNi
Al
2.00 · 33.3%
Cr
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3955
eV/atom
Formation energy
-0.0398
eV/atom
Corrected total energy
-38.5444
eV
Raw total energy
-38.5443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
5.6969
Total magnetisation
1.9559
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Cr AlNi

Computed at

2023-03-18 04:43:46.397960

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: agm005484700).

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 agm005484700
data_agm005484700
_cell_length_a     4.90253
_cell_length_b     4.90253
_cell_length_c     4.90253
_cell_angle_alpha  127.29262
_cell_angle_beta   121.48897
_cell_angle_gamma  82.63324
_cell_volume       76.79747
_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 0.13955 0.88955 0.25000 1.00000
  Al2 Al 0.86045 0.11045 0.75000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
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