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V3CoMo

Alexandria ALEX

Alex-ID: agm003720171 · Space group: R3m (#160)

Basic Information

Formula
V3CoMo
Alex-ID
agm003720171
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
133.04
ų
Cell a
6.5149
Å
Cell b
4.2205
Å
Cell c
4.9490
Å
α angle
90.00
°
β angle
77.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CoMo
V
6.00 · 60.0%
Co
2.00 · 20.0%
Mo
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-91.1797
eV
Raw total energy
-91.1797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.4336
Total magnetisation
1.7052
μB

Additional Information

Prototype ID

ABC3_5853_spg160

Decomposition

V2Co VMo2 V3Co

Computed at

2022-05-02 02:46:03.607985

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: agm003720171).

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 agm003720171
data_agm003720171
_cell_length_a     6.51489
_cell_length_b     4.22051
_cell_length_c     4.94896
_cell_angle_alpha  89.99959
_cell_angle_beta   77.87363
_cell_angle_gamma  89.99861
_cell_volume       133.04101
_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 0.27608 0.42637 0.30226 1.00000
  V2 V 0.37519 0.92638 0.00068 1.00000
  V3 V 0.87519 0.42638 0.50068 1.00000
  V4 V 0.77607 0.92637 0.80226 1.00000
  V5 V 0.07635 0.42638 0.90152 1.00000
  V6 V 0.57634 0.92638 0.40152 1.00000
  Co1 Co 0.17533 0.92641 0.59985 1.00000
  Co2 Co 0.67531 0.42641 0.09986 1.00000
  Mo1 Mo 0.47519 0.42639 0.69953 1.00000
  Mo2 Mo 0.97519 0.92639 0.19953 1.00000
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