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Al4Cr2Cu

Alexandria ALEX

Alex-ID: agm012490948 · Space group: R-3m (#166)

Basic Information

Formula
Al4Cr2Cu
Alex-ID
agm012490948
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.13
ų
Cell a
7.1151
Å
Cell b
7.1151
Å
Cell c
7.1151
Å
α angle
35.06
°
β angle
35.06
°
γ angle
35.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Cr2Cu
Al
4.00 · 57.1%
Cr
2.00 · 28.6%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
0.0470
eV/atom
Corrected total energy
-38.0595
eV
Raw total energy
-38.0595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8530
Total magnetisation
5.3113
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Al3Cr4 Al3Cr AlCu

Computed at

2024-06-28 15:36:52.104459

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: agm012490948).

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 agm012490948
data_agm012490948
_cell_length_a     7.11510
_cell_length_b     7.11510
_cell_length_c     7.11510
_cell_angle_alpha  35.05806
_cell_angle_beta   35.05806
_cell_angle_gamma  35.05806
_cell_volume       106.12503
_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 0.86819 0.86819 0.86819 1.00000
  Al2 Al 0.13181 0.13181 0.13181 1.00000
  Al3 Al 0.60804 0.60804 0.60804 1.00000
  Al4 Al 0.39196 0.39196 0.39196 1.00000
  Cr1 Cr 0.73813 0.73813 0.73813 1.00000
  Cr2 Cr 0.26187 0.26187 0.26187 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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