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Al6Cr2Ga

Alexandria ALEX

Alex-ID: agm005675063 · Space group: C2/m (#12)

Basic Information

Formula
Al6Cr2Ga
Alex-ID
agm005675063
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.01
ų
Cell a
3.8017
Å
Cell b
6.1973
Å
Cell c
6.3641
Å
α angle
109.55
°
β angle
107.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Cr2Ga
Al
6.00 · 66.7%
Cr
2.00 · 22.2%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-45.1148
eV
Raw total energy
-45.1148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.3907
Total magnetisation
3.5136
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Al45Cr7 Al3Cr CrGa4

Computed at

2023-07-06 10:27:23.341420

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: agm005675063).

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 agm005675063
data_agm005675063
_cell_length_a     3.80170
_cell_length_b     6.19730
_cell_length_c     6.36410
_cell_angle_alpha  109.55443
_cell_angle_beta   107.37852
_cell_angle_gamma  90.00000
_cell_volume       134.00673
_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 0.39805 0.84877 0.79610 1.00000
  Al2 Al 0.60195 0.15123 0.20390 1.00000
  Al3 Al 0.72209 0.84701 0.44418 1.00000
  Al4 Al 0.16720 0.50151 0.33441 1.00000
  Al5 Al 0.27791 0.15299 0.55582 1.00000
  Al6 Al 0.83280 0.49849 0.66559 1.00000
  Cr1 Cr 0.94386 0.18512 0.88772 1.00000
  Cr2 Cr 0.05614 0.81488 0.11228 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
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