Navigation

HEAS Data Platform · Materials Science Database

V5Cr6Mo

Alexandria ALEX

Alex-ID: agm006113403 · Space group: Cmmm (#65)

Basic Information

Formula
V5Cr6Mo
Alex-ID
agm006113403
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
151.35
ų
Cell a
4.1378
Å
Cell b
5.8680
Å
Cell c
6.5658
Å
α angle
90.00
°
β angle
108.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Cr6Mo
Cr
6.00 · 50.0%
Mo
1.00 · 8.3%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-115.1900
eV
Raw total energy
-115.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3296
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

V2Cr3 VMo

Computed at

2023-09-11 02:36:14.883054

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: agm006113403).

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 agm006113403
data_agm006113403
_cell_length_a     4.13783
_cell_length_b     5.86803
_cell_length_c     6.56579
_cell_angle_alpha  90.00016
_cell_angle_beta   108.31210
_cell_angle_gamma  90.00006
_cell_volume       151.35026
_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
  Cr1 Cr 0.83217 0.74845 0.66425 1.00000
  Cr2 Cr 0.83217 0.25155 0.66425 1.00000
  Cr3 Cr 0.50000 0.25370 0.00000 1.00000
  Cr4 Cr 0.50000 0.74630 1.00000 1.00000
  Cr5 Cr 0.16783 0.74845 0.33575 1.00000
  Cr6 Cr 0.16783 0.25155 0.33575 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66656 0.50000 0.33332 1.00000
  V2 V 0.33127 1.00000 0.66247 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.66873 0.00000 0.33753 1.00000
  V5 V 0.33344 0.50000 0.66668 1.00000
Get direct link