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VF

Alexandria ALEX

Alex-ID: agm004444604 · Space group: P6_3/m (#176)

Basic Information

Formula
VF
Alex-ID
agm004444604
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
200.07
ų
Cell a
8.6637
Å
Cell b
8.6637
Å
Cell c
3.0778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VF
V
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8013
eV/atom
Formation energy
-1.4334
eV/atom
Corrected total energy
-80.4359
eV
Raw total energy
-70.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
2.5194
Total magnetisation
17.9275
μB

Additional Information

Prototype ID

AB_2513_spg176

Decomposition

VF2 V

Computed at

2022-05-30 05:27:09.182474

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: agm004444604).

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 agm004444604
data_agm004444604
_cell_length_a     8.66371
_cell_length_b     8.66371
_cell_length_c     3.07785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.07143
_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 0.82749 0.26728 0.25000 1.00000
  V2 V 0.56021 0.82749 0.75000 1.00000
  V3 V 0.73272 0.56021 0.25000 1.00000
  V4 V 0.17251 0.73272 0.75000 1.00000
  V5 V 0.43979 0.17251 0.25000 1.00000
  V6 V 0.26728 0.43979 0.75000 1.00000
  F1 F 0.72670 0.98952 0.25000 1.00000
  F2 F 0.73718 0.72670 0.75000 1.00000
  F3 F 0.01048 0.73718 0.25000 1.00000
  F4 F 0.27330 0.01048 0.75000 1.00000
  F5 F 0.26282 0.27330 0.25000 1.00000
  F6 F 0.98952 0.26282 0.75000 1.00000
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