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Al3Cr2Ni

Alexandria ALEX

Alex-ID: agm034335332 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Al3Cr2Ni
Alex-ID
agm034335332
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
76.69
ų
Cell a
6.2511
Å
Cell b
6.2511
Å
Cell c
4.1215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Cr2Ni
Al
3.00 · 50.0%
Cr
2.00 · 33.3%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.2627
eV/atom
Corrected total energy
-37.8436
eV
Raw total energy
-37.8436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
5.2205
Total magnetisation
0.6447
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Al3Cr4 Al3Ni2

Computed at

2025-04-13 14:53:30

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: agm034335332).

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 agm034335332
data_agm034335332
_cell_length_a     6.25114
_cell_length_b     6.25114
_cell_length_c     4.12155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.56408
_cell_volume       76.69130
_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 0.34025 0.65975 0.50000 1.00000
  Al2 Al 0.65975 0.34025 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.17618 0.82382 0.00000 1.00000
  Cr2 Cr 0.82382 0.17618 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
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