Navigation

HEAS Data Platform · Materials Science Database

Al2CrI

Alexandria ALEX

Alex-ID: agm002787232 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Al2CrI
Alex-ID
agm002787232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
185.58
ų
Cell a
8.0990
Å
Cell b
8.0990
Å
Cell c
6.3876
Å
α angle
50.66
°
β angle
50.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CrI
I
2.00 · 25.0%
Cr
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9170
eV/atom
Formation energy
0.6047
eV/atom
Corrected total energy
-32.4917
eV
Raw total energy
-32.4917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.0262
Total magnetisation
8.2310
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Al3Cr4 Al3Cr AlI3

Computed at

2016-01-13 11:17:48

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: agm002787232).

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 agm002787232
data_agm002787232
_cell_length_a     8.09899
_cell_length_b     8.09899
_cell_length_c     6.38763
_cell_angle_alpha  50.65718
_cell_angle_beta   50.65718
_cell_angle_gamma  90.00000
_cell_volume       185.58438
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.58956 0.12500 0.25000 1.00000
  Al2 Al 0.16044 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.41044 0.75000 1.00000
  Al4 Al 0.87500 0.83956 0.75000 1.00000
Get direct link