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Al2VCr6

Alexandria ALEX

Alex-ID: agm005709359 · Space group: Immm (#71)

Basic Information

Formula
Al2VCr6
Alex-ID
agm005709359
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.32
ų
Cell a
2.8330
Å
Cell b
6.5644
Å
Cell c
6.5644
Å
α angle
77.43
°
β angle
78.68
°
γ angle
78.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2VCr6
Al
2.00 · 22.2%
V
1.00 · 11.1%
Cr
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2665
eV/atom
Formation energy
0.1451
eV/atom
Corrected total energy
-73.0443
eV
Raw total energy
-73.0443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.8703
Total magnetisation
0.0177
μB

Additional Information

Prototype ID

AB2C6_1400_spg71

Decomposition

AlVCr VCr5 AlCr2

Computed at

2023-07-06 11:32:22.409496

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: agm005709359).

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 agm005709359
data_agm005709359
_cell_length_a     2.83302
_cell_length_b     6.56440
_cell_length_c     6.56440
_cell_angle_alpha  77.42915
_cell_angle_beta   78.67700
_cell_angle_gamma  78.67699
_cell_volume       115.31823
_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 0.13329 0.36027 0.36027 1.00000
  Al2 Al 0.86671 0.63973 0.63973 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.19971 0.64458 0.98545 1.00000
  Cr2 Cr 0.80029 0.01455 0.35542 1.00000
  Cr3 Cr 0.80029 0.35542 0.01455 1.00000
  Cr4 Cr 0.50000 0.71364 0.28636 1.00000
  Cr5 Cr 0.19971 0.98545 0.64458 1.00000
  Cr6 Cr 0.50000 0.28636 0.71364 1.00000
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