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V6FeMo

Alexandria ALEX

Alex-ID: agm003768630 · Space group: Pm-3 (#200)

Basic Information

Formula
V6FeMo
Alex-ID
agm003768630
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
107.40
ų
Cell a
6.7177
Å
Cell b
6.7206
Å
Cell c
4.7521
Å
α angle
45.06
°
β angle
45.01
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6FeMo
V
6.00 · 75.0%
Fe
1.00 · 12.5%
Mo
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-74.3246
eV
Raw total energy
-74.3246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
9.4183
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

V9Fe2 V3Mo2

Computed at

2022-04-20 07:40:29.931032

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: agm003768630).

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 agm003768630
data_agm003768630
_cell_length_a     6.71774
_cell_length_b     6.72064
_cell_length_c     4.75209
_cell_angle_alpha  45.06095
_cell_angle_beta   45.00887
_cell_angle_gamma  59.98638
_cell_volume       107.40291
_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 0.00004 0.49989 0.74364 1.00000
  V2 V 0.75671 0.00038 0.74274 1.00000
  V3 V 0.50025 0.24344 0.25637 1.00000
  V4 V 0.24329 0.99962 0.25726 1.00000
  V5 V 0.99996 0.50011 0.25636 1.00000
  V6 V 0.49975 0.75656 0.74363 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
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