Navigation

HEAS Data Platform · Materials Science Database

Al4V2Cr

Alexandria ALEX

Alex-ID: agm002196322 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4V2Cr
Alex-ID
agm002196322
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.52
ų
Cell a
5.1355
Å
Cell b
5.2292
Å
Cell c
5.2292
Å
α angle
76.00
°
β angle
60.57
°
γ angle
60.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4V2Cr
Cr
1.00 · 14.3%
Al
4.00 · 57.1%
V
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-0.0667
eV/atom
Corrected total energy
-43.3099
eV
Raw total energy
-43.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.4175
Total magnetisation
2.2512
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

AlVCr Al3V

Computed at

2018-06-29 16:11:14

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: agm002196322).

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 agm002196322
data_agm002196322
_cell_length_a     5.13553
_cell_length_b     5.22915
_cell_length_c     5.22915
_cell_angle_alpha  76.00395
_cell_angle_beta   60.56965
_cell_angle_gamma  60.56965
_cell_volume       106.52184
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.29544 0.40918 0.99993 1.00000
  Al2 Al 0.70456 0.59082 0.00007 1.00000
  Al3 Al 0.70456 0.00007 0.59082 1.00000
  Al4 Al 0.29544 0.99993 0.40918 1.00000
  V1 V 0.74995 0.50018 0.50018 1.00000
  V2 V 0.25005 0.49982 0.49982 1.00000
Get direct link