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V6Cr

Alexandria ALEX

Alex-ID: agm084136502 · Space group: I4/mmm (#139)

Basic Information

Formula
V6Cr
Alex-ID
agm084136502
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.25
ų
Cell a
10.7211
Å
Cell b
10.7211
Å
Cell c
10.7211
Å
α angle
164.12
°
β angle
164.12
°
γ angle
22.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Cr
V
6.00 · 85.7%
Cr
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-64.4563
eV
Raw total energy
-64.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
12.8764
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6_99_spg65

Decomposition

V5Cr2 V

Computed at

2025-02-26 06:10:50

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: agm084136502).

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 agm084136502
data_agm084136502
_cell_length_a     10.72109
_cell_length_b     10.72109
_cell_length_c     10.72109
_cell_angle_alpha  164.11971
_cell_angle_beta   164.11971
_cell_angle_gamma  22.53121
_cell_volume       92.24796
_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 0.14179 0.14179 0.00000 1.00000
  V2 V 0.85821 0.85821 0.00000 1.00000
  V3 V 0.28617 0.28617 0.00000 1.00000
  V4 V 0.71383 0.71383 0.00000 1.00000
  V5 V 0.43190 0.43190 0.00000 1.00000
  V6 V 0.56810 0.56810 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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