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AlV2Cr

Alexandria ALEX

Alex-ID: agm005653073 · Space group: Pmma (#51)

Basic Information

Formula
AlV2Cr
Alex-ID
agm005653073
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
213.50
ų
Cell a
4.1577
Å
Cell b
8.4842
Å
Cell c
6.0523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV2Cr
Al
4.00 · 25.0%
V
8.00 · 50.0%
Cr
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-128.2500
eV
Raw total energy
-128.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
14.8623
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_9011_spg51

Decomposition

VCr AlV

Computed at

2023-07-11 19:12:24.160437

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: agm005653073).

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 agm005653073
data_agm005653073
_cell_length_a     4.15773
_cell_length_b     8.48424
_cell_length_c     6.05232
_cell_angle_alpha  89.99935
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.49652
_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 0.74982 0.75000 0.86303 1.00000
  Al2 Al 0.24982 0.75000 0.13697 1.00000
  Al3 Al 0.75018 0.25000 0.86303 1.00000
  Al4 Al 0.25018 0.25000 0.13697 1.00000
  V1 V 0.25000 0.50000 0.85596 1.00000
  V2 V 0.25000 0.00000 0.85596 1.00000
  V3 V 0.75000 0.00000 0.61847 1.00000
  V4 V 0.75000 1.00000 0.14404 1.00000
  V5 V 0.25000 1.00000 0.38153 1.00000
  V6 V 0.25000 0.50000 0.38153 1.00000
  V7 V 0.75000 0.50000 0.14404 1.00000
  V8 V 0.75000 0.50000 0.61847 1.00000
  Cr1 Cr 0.75008 0.25000 0.38913 1.00000
  Cr2 Cr 0.74992 0.75000 0.38913 1.00000
  Cr3 Cr 0.24992 0.75000 0.61087 1.00000
  Cr4 Cr 0.25008 0.25000 0.61087 1.00000
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