Navigation

HEAS Data Platform · Materials Science Database

V4Mo

Alexandria ALEX

Alex-ID: agm017421874 · Space group: C2/m (#12)

Basic Information

Formula
V4Mo
Alex-ID
agm017421874
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.40
ų
Cell a
5.0034
Å
Cell b
5.0034
Å
Cell c
7.5229
Å
α angle
75.29
°
β angle
104.71
°
γ angle
129.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Mo
V
8.00 · 80.0%
Mo
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.0648
eV/atom
Corrected total energy
-95.2595
eV
Raw total energy
-95.2595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
14.8352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_498_spg2

Decomposition

V5Mo V3Mo2

Computed at

2024-12-09 20:54:44

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: agm017421874).

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 agm017421874
data_agm017421874
_cell_length_a     5.00339
_cell_length_b     5.00339
_cell_length_c     7.52292
_cell_angle_alpha  75.29340
_cell_angle_beta   104.70660
_cell_angle_gamma  129.53729
_cell_volume       139.40356
_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 0.54916 0.45084 0.35212 1.00000
  V2 V 0.45084 0.54916 0.64788 1.00000
  V3 V 0.84736 0.15264 0.44823 1.00000
  V4 V 0.34714 0.65286 0.95044 1.00000
  V5 V 0.75392 0.24608 0.74247 1.00000
  V6 V 0.15264 0.84736 0.55177 1.00000
  V7 V 0.24608 0.75392 0.25753 1.00000
  V8 V 0.65286 0.34714 0.04956 1.00000
  Mo1 Mo 0.94781 0.05219 0.15196 1.00000
  Mo2 Mo 0.05219 0.94781 0.84804 1.00000
Get direct link