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CrAu2

Alexandria ALEX

Alex-ID: agm005504498 · Space group: P-62m (#189)

Basic Information

Formula
CrAu2
Alex-ID
agm005504498
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
156.51
ų
Cell a
7.7838
Å
Cell b
7.7838
Å
Cell c
2.9827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAu2
Cr
3.00 · 33.3%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
0.1781
eV/atom
Corrected total energy
-46.9312
eV
Raw total energy
-46.9312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3351
Total magnetisation
12.1245
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Au Cr

Computed at

2023-03-19 12:48:58.478696

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: agm005504498).

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 agm005504498
data_agm005504498
_cell_length_a     7.78383
_cell_length_b     7.78383
_cell_length_c     2.98274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       156.50655
_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 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.33333 0.66667 0.00000 1.00000
  Cr3 Cr 0.66667 0.33333 0.00000 1.00000
  Au1 Au 0.00000 0.30073 0.00000 1.00000
  Au2 Au 0.00000 0.63537 0.50000 1.00000
  Au3 Au 0.30073 0.00000 0.00000 1.00000
  Au4 Au 0.69927 0.69927 0.00000 1.00000
  Au5 Au 0.63537 0.00000 0.50000 1.00000
  Au6 Au 0.36463 0.36463 0.50000 1.00000
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