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VCr5

Alexandria ALEX

Alex-ID: agm017144038 · Space group: Cmmm (#65)

Basic Information

Formula
VCr5
Alex-ID
agm017144038
Elements
2
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.81
ų
Cell a
6.4059
Å
Cell b
6.4059
Å
Cell c
5.7368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr5
V
2.00 · 16.7%
Cr
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0647
eV/atom
Corrected total energy
-115.2479
eV
Raw total energy
-115.2479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.2051
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_1790_spg65

Decomposition

VCr5

Computed at

2025-04-15 10:42:59

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: agm017144038).

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 agm017144038
data_agm017144038
_cell_length_a     6.40592
_cell_length_b     6.40592
_cell_length_c     5.73682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95775
_cell_volume       141.81496
_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
  V1 V 0.83365 0.16635 0.00000 1.00000
  V2 V 0.16635 0.83365 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.83368 0.16632 0.50000 1.00000
  Cr4 Cr 0.16632 0.83368 0.50000 1.00000
  Cr5 Cr 0.33446 0.66554 0.74661 1.00000
  Cr6 Cr 0.00000 0.00000 0.25278 1.00000
  Cr7 Cr 0.66554 0.33446 0.25339 1.00000
  Cr8 Cr 0.33446 0.66554 0.25339 1.00000
  Cr9 Cr 0.66554 0.33446 0.74661 1.00000
  Cr10 Cr 0.00000 0.00000 0.74722 1.00000
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