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VCo3Mo2

Alexandria ALEX

Alex-ID: agm034644402 · Space group: P6_3/mmc (#194)

Basic Information

Formula
VCo3Mo2
Alex-ID
agm034644402
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
150.35
ų
Cell a
4.8059
Å
Cell b
4.8059
Å
Cell c
7.5167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCo3Mo2
V
2.00 · 16.7%
Co
6.00 · 50.0%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.1071
eV/atom
Corrected total energy
-105.5891
eV
Raw total energy
-105.5891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7660
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

VMo6 Co3Mo VCo3

Computed at

2025-04-14 14:11:25

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: agm034644402).

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 agm034644402
data_agm034644402
_cell_length_a     4.80586
_cell_length_b     4.80586
_cell_length_c     7.51670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       150.34883
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.17356 0.34712 0.25000 1.00000
  Co2 Co 0.34712 0.17356 0.75000 1.00000
  Co3 Co 0.82644 0.65288 0.75000 1.00000
  Co4 Co 0.17356 0.82644 0.25000 1.00000
  Co5 Co 0.82644 0.17356 0.75000 1.00000
  Co6 Co 0.65288 0.82644 0.25000 1.00000
  Mo1 Mo 0.66667 0.33333 0.42819 1.00000
  Mo2 Mo 0.33333 0.66667 0.57181 1.00000
  Mo3 Mo 0.33333 0.66667 0.92819 1.00000
  Mo4 Mo 0.66667 0.33333 0.07181 1.00000
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