Navigation

HEAS Data Platform · Materials Science Database

AlV6Cr

Alexandria ALEX

Alex-ID: agm005751648 · Space group: Amm2 (#38)

Basic Information

Formula
AlV6Cr
Alex-ID
agm005751648
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
106.85
ų
Cell a
4.1879
Å
Cell b
5.2035
Å
Cell c
5.2035
Å
α angle
109.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV6Cr
Al
1.00 · 12.5%
V
6.00 · 75.0%
Cr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.0753
eV/atom
Corrected total energy
-68.6829
eV
Raw total energy
-68.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5068
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

V5Cr4 AlV7 AlV3

Computed at

2023-07-24 16:05:04.129349

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: agm005751648).

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 agm005751648
data_agm005751648
_cell_length_a     4.18785
_cell_length_b     5.20348
_cell_length_c     5.20348
_cell_angle_alpha  109.54965
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.85459
_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 0.50000 0.37678 0.62322 1.00000
  V1 V 0.00000 0.10695 0.35694 1.00000
  V2 V 0.00000 0.64306 0.89305 1.00000
  V3 V 0.00000 0.61736 0.38264 1.00000
  V4 V 0.50000 0.36797 0.11994 1.00000
  V5 V 0.50000 0.88006 0.63203 1.00000
  V6 V 0.50000 0.87399 0.12601 1.00000
  Cr1 Cr 0.00000 0.13351 0.86649 1.00000
Get direct link