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VFe3Mo2

Alexandria ALEX

Alex-ID: agm034152463 · Space group: R-3m (#166)

Basic Information

Formula
VFe3Mo2
Alex-ID
agm034152463
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
76.16
ų
Cell a
4.7077
Å
Cell b
4.7077
Å
Cell c
4.7077
Å
α angle
61.44
°
β angle
61.44
°
γ angle
61.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe3Mo2
V
1.00 · 16.7%
Fe
3.00 · 50.0%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.0512
eV/atom
Corrected total energy
-56.4760
eV
Raw total energy
-56.4760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
7.8108
Total magnetisation
2.4049
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

V3Fe13 VMo6 VFe7

Computed at

2025-04-13 17:58:10

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: agm034152463).

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 agm034152463
data_agm034152463
_cell_length_a     4.70768
_cell_length_b     4.70768
_cell_length_c     4.70768
_cell_angle_alpha  61.43797
_cell_angle_beta   61.43797
_cell_angle_gamma  61.43797
_cell_volume       76.15697
_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 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.37639 0.37639 0.37639 1.00000
  Mo2 Mo 0.62361 0.62361 0.62361 1.00000
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