Navigation

HEAS Data Platform · Materials Science Database

V5Cr2

Alexandria ALEX

Alex-ID: agm011305035 · Space group: C2/m (#12)

Basic Information

Formula
V5Cr2
Alex-ID
agm011305035
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.01
ų
Cell a
8.6361
Å
Cell b
8.6361
Å
Cell c
2.6252
Å
α angle
84.04
°
β angle
95.96
°
γ angle
152.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Cr2
V
5.00 · 71.4%
Cr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.0383
eV/atom
Corrected total energy
-65.1077
eV
Raw total energy
-65.1077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_96_spg2

Decomposition

V5Cr2

Computed at

2025-04-19 09:50:38

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: agm011305035).

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 agm011305035
data_agm011305035
_cell_length_a     8.63614
_cell_length_b     8.63614
_cell_length_c     2.62521
_cell_angle_alpha  84.04190
_cell_angle_beta   95.95810
_cell_angle_gamma  152.45879
_cell_volume       90.01493
_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 0.00000 0.00000 0.50000 1.00000
  V2 V 0.28553 0.71447 0.34181 1.00000
  V3 V 0.71447 0.28553 0.65819 1.00000
  V4 V 0.42706 0.57294 0.79616 1.00000
  V5 V 0.57294 0.42706 0.20384 1.00000
  Cr1 Cr 0.85623 0.14377 0.07071 1.00000
  Cr2 Cr 0.14377 0.85623 0.92929 1.00000
Get direct link