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Sr2VF6

Alexandria ALEX

Alex-ID: agm005649501 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2VF6
Alex-ID
agm005649501
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
298.43
ų
Cell a
5.7668
Å
Cell b
6.3567
Å
Cell c
8.1904
Å
α angle
90.00
°
β angle
96.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2VF6
Sr
4.00 · 22.2%
V
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-3.7605
eV/atom
Corrected total energy
-109.7306
eV
Raw total energy
-106.3666
eV

Electronic Structure

Indirect band gap
2.4483
eV
Direct band gap
2.4483
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

VF2 SrF2

Computed at

2023-07-07 03:59:03.682811

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: agm005649501).

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 agm005649501
data_agm005649501
_cell_length_a     5.76684
_cell_length_b     6.35670
_cell_length_c     8.19044
_cell_angle_alpha  90.00000
_cell_angle_beta   96.31208
_cell_angle_gamma  90.00000
_cell_volume       298.42564
_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
  Sr1 Sr 0.96062 0.40770 0.75674 1.00000
  Sr2 Sr 0.53938 0.90770 0.74326 1.00000
  Sr3 Sr 0.46062 0.09230 0.25674 1.00000
  Sr4 Sr 0.03938 0.59230 0.24326 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  F1 F 0.84407 0.92927 0.26505 1.00000
  F2 F 0.84794 0.72270 0.58809 1.00000
  F3 F 0.80077 0.66206 0.94624 1.00000
  F4 F 0.69923 0.16206 0.55376 1.00000
  F5 F 0.65206 0.22270 0.91191 1.00000
  F6 F 0.65593 0.42927 0.23495 1.00000
  F7 F 0.15593 0.07073 0.73495 1.00000
  F8 F 0.15206 0.27730 0.41191 1.00000
  F9 F 0.19923 0.33794 0.05376 1.00000
  F10 F 0.30077 0.83794 0.44624 1.00000
  F11 F 0.34794 0.77730 0.08809 1.00000
  F12 F 0.34407 0.57073 0.76505 1.00000
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