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Al3Cr

Alexandria ALEX

Alex-ID: agm010172369 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Al3Cr
Alex-ID
agm010172369
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
236.75
ų
Cell a
5.4987
Å
Cell b
5.4987
Å
Cell c
9.0413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Cr
Al
12.00 · 75.0%
Cr
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.0967
eV/atom
Corrected total energy
-84.9865
eV
Raw total energy
-84.9865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7553
Total magnetisation
10.0179
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Al3Cr

Computed at

2025-04-06 17:33:50

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: agm010172369).

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 agm010172369
data_agm010172369
_cell_length_a     5.49873
_cell_length_b     5.49873
_cell_length_c     9.04127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.74768
_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 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.16364 0.32729 0.75000 1.00000
  Al4 Al 0.16364 0.83636 0.75000 1.00000
  Al5 Al 0.32729 0.16364 0.25000 1.00000
  Al6 Al 0.50000 0.00000 0.00000 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.50000 0.50000 0.00000 1.00000
  Al9 Al 0.50000 0.50000 0.50000 1.00000
  Al10 Al 0.67271 0.83636 0.75000 1.00000
  Al11 Al 0.83636 0.16364 0.25000 1.00000
  Al12 Al 0.83636 0.67271 0.25000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.33333 0.66667 0.25000 1.00000
  Cr4 Cr 0.66667 0.33333 0.75000 1.00000
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