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Al4Cr5

Alexandria ALEX

Alex-ID: agm005523909 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Al4Cr5
Alex-ID
agm005523909
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
242.73
ų
Cell a
7.4883
Å
Cell b
7.4883
Å
Cell c
4.9985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Cr5
Cr
10.00 · 55.6%
Al
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2123
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-124.9632
eV
Raw total energy
-124.9632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6001
Total magnetisation
10.9201
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Al3Cr4 Al3Cr

Computed at

2023-08-02 00:19:15

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: agm005523909).

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 agm005523909
data_agm005523909
_cell_length_a     7.48827
_cell_length_b     7.48827
_cell_length_c     4.99848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.73474
_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 0.70435 0.25000 1.00000
  Cr2 Cr 0.29565 0.29565 0.25000 1.00000
  Cr3 Cr 0.70435 0.00000 0.25000 1.00000
  Cr4 Cr 0.00000 0.29565 0.75000 1.00000
  Cr5 Cr 0.70435 0.70435 0.75000 1.00000
  Cr6 Cr 0.29565 0.00000 0.75000 1.00000
  Cr7 Cr 0.66667 0.33333 0.00000 1.00000
  Cr8 Cr 0.33333 0.66667 0.50000 1.00000
  Cr9 Cr 0.33333 0.66667 0.00000 1.00000
  Cr10 Cr 0.66667 0.33333 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.37464 0.25000 1.00000
  Al4 Al 0.62536 0.62536 0.25000 1.00000
  Al5 Al 0.37464 0.00000 0.25000 1.00000
  Al6 Al 0.00000 0.62536 0.75000 1.00000
  Al7 Al 0.37464 0.37464 0.75000 1.00000
  Al8 Al 0.62536 0.00000 0.75000 1.00000
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