Navigation

HEAS Data Platform · Materials Science Database

Al2Cr

Alexandria ALEX

Alex-ID: agm005484637 · Space group: Cm (#8)

Basic Information

Formula
Al2Cr
Alex-ID
agm005484637
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
85.68
ų
Cell a
5.1071
Å
Cell b
5.1071
Å
Cell c
6.3933
Å
α angle
76.30
°
β angle
76.30
°
γ angle
32.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cr
Al
4.00 · 66.7%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.0275
eV/atom
Corrected total energy
-34.3939
eV
Raw total energy
-34.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.1168
Total magnetisation
2.8838
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Al3Cr4 Al3Cr

Computed at

2023-03-18 04:01:03.765677

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: agm005484637).

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 agm005484637
data_agm005484637
_cell_length_a     5.10708
_cell_length_b     5.10708
_cell_length_c     6.39335
_cell_angle_alpha  76.30273
_cell_angle_beta   76.30273
_cell_angle_gamma  32.01481
_cell_volume       85.67769
_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 0.98944 0.98944 0.98720 1.00000
  Al2 Al 0.33729 0.33729 0.34155 1.00000
  Al3 Al 0.66978 0.66978 0.67846 1.00000
  Al4 Al 0.61545 0.61545 0.26934 1.00000
  Cr1 Cr 0.94643 0.94643 0.60522 1.00000
  Cr2 Cr 0.27494 0.27494 0.95155 1.00000
Get direct link