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AlCrAu

Alexandria ALEX

Alex-ID: agm002249657 · Space group: P-62m (#189)

Basic Information

Formula
AlCrAu
Alex-ID
agm002249657
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
147.01
ų
Cell a
3.0653
Å
Cell b
7.4416
Å
Cell c
7.4416
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCrAu
Cr
3.00 · 33.3%
Au
3.00 · 33.3%
Al
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-0.0929
eV/atom
Corrected total energy
-50.7750
eV
Raw total energy
-50.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.8433
Total magnetisation
10.7460
μB

Additional Information

Prototype ID

ABC_62_spg189

Decomposition

Cr AlAu

Computed at

2018-09-30 04:58:23

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: agm002249657).

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 agm002249657
data_agm002249657
_cell_length_a     3.06528
_cell_length_b     7.44165
_cell_length_c     7.44165
_cell_angle_alpha  120.00038
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.00684
_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
  Cr1 Cr 0.50000 0.00000 0.62782 1.00000
  Cr2 Cr 0.50000 0.37218 0.37218 1.00000
  Cr3 Cr 0.50000 0.62782 0.00000 1.00000
  Au1 Au 0.50000 1.00000 1.00000 1.00000
  Au2 Au 0.00000 0.33333 0.66667 1.00000
  Au3 Au 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.00000 1.00000 0.29736 1.00000
  Al2 Al 0.00000 0.70264 0.70264 1.00000
  Al3 Al 0.00000 0.29736 1.00000 1.00000
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