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Al2(CrAu)3

Alexandria ALEX

Alex-ID: agm009170684 · Space group: Immm (#71)

Basic Information

Formula
Al2(CrAu)3
Alex-ID
agm009170684
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
127.33
ų
Cell a
8.1870
Å
Cell b
8.1870
Å
Cell c
8.1870
Å
α angle
151.11
°
β angle
151.23
°
γ angle
41.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(CrAu)3
Al
2.00 · 25.0%
Cr
3.00 · 37.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-46.6241
eV
Raw total energy
-46.6241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
2.9410
Total magnetisation
3.7371
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

AlAu2 Cr AlAu

Computed at

2024-06-24 11:54:32.736654

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: agm009170684).

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 agm009170684
data_agm009170684
_cell_length_a     8.18699
_cell_length_b     8.18699
_cell_length_c     8.18699
_cell_angle_alpha  151.11260
_cell_angle_beta   151.22576
_cell_angle_gamma  41.22791
_cell_volume       127.32704
_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 0.24990 0.24990 0.00000 1.00000
  Al2 Al 0.75010 0.75010 0.00000 1.00000
  Cr1 Cr 0.87994 0.37994 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.12006 0.62006 0.50000 1.00000
  Au1 Au 0.36057 0.86057 0.50000 1.00000
  Au2 Au 0.63943 0.13943 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
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