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AlV3Cr2

Alexandria ALEX

Alex-ID: agm005793035 · Space group: P6/mmm (#191)

Basic Information

Formula
AlV3Cr2
Alex-ID
agm005793035
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
260.59
ų
Cell a
4.0126
Å
Cell b
8.6597
Å
Cell c
8.6597
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV3Cr2
Al
3.00 · 16.7%
V
9.00 · 50.0%
Cr
6.00 · 33.3%

Energy & Stability

Energy above hull
0.5027
eV/atom
Formation energy
0.3565
eV/atom
Corrected total energy
-144.6281
eV
Raw total energy
-144.6282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1935
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_54_spg191

Decomposition

VCr AlV

Computed at

2023-08-07 04:15:30.344123

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: agm005793035).

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 agm005793035
data_agm005793035
_cell_length_a     4.01258
_cell_length_b     8.65974
_cell_length_c     8.65974
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.59397
_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 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.66667 0.33333 1.00000
  Al3 Al 0.00000 0.33333 0.66667 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.67738 0.67738 1.00000
  V5 V 0.00000 1.00000 0.32262 1.00000
  V6 V 0.00000 0.32262 1.00000 1.00000
  V7 V 0.00000 0.32262 0.32262 1.00000
  V8 V 0.00000 0.00000 0.67738 1.00000
  V9 V 0.00000 0.67738 0.00000 1.00000
  Cr1 Cr 0.50000 0.82561 0.17439 1.00000
  Cr2 Cr 0.50000 0.34879 0.17439 1.00000
  Cr3 Cr 0.50000 0.82561 0.65121 1.00000
  Cr4 Cr 0.50000 0.17439 0.82561 1.00000
  Cr5 Cr 0.50000 0.65121 0.82561 1.00000
  Cr6 Cr 0.50000 0.17439 0.34879 1.00000
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