Navigation

HEAS Data Platform · Materials Science Database

Al4Cr3

Alexandria ALEX

Alex-ID: agm005486068 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Al4Cr3
Alex-ID
agm005486068
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
98.47
ų
Cell a
4.8722
Å
Cell b
4.8722
Å
Cell c
4.7900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Cr3
Al
4.00 · 57.1%
Cr
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-43.8199
eV
Raw total energy
-43.8199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.2864
Total magnetisation
0.5750
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Al3Cr4 Al3Cr

Computed at

2023-03-17 22:24:23.904579

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: agm005486068).

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 agm005486068
data_agm005486068
_cell_length_a     4.87217
_cell_length_b     4.87217
_cell_length_c     4.79004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.47256
_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 0.00000 0.24907 1.00000
  Al2 Al 0.00000 0.00000 0.75093 1.00000
  Al3 Al 0.66667 0.33333 0.50000 1.00000
  Al4 Al 0.33333 0.66667 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
Get direct link