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VZnSF5

Alexandria ALEX

Alex-ID: agm005257545 · Space group: P-1 (#2)

Basic Information

Formula
VZnSF5
Alex-ID
agm005257545
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.16
ų
Cell a
5.7766
Å
Cell b
7.2528
Å
Cell c
8.5881
Å
α angle
91.93
°
β angle
104.81
°
γ angle
109.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnSF5
V
2.00 · 12.5%
Zn
2.00 · 12.5%
S
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-2.5542
eV/atom
Corrected total energy
-84.1215
eV
Raw total energy
-79.4306
eV

Electronic Structure

Indirect band gap
0.9144
eV
Direct band gap
1.0400
eV
DOS at Fermi level
-0.0677
Total magnetisation
3.9995
μB

Additional Information

Prototype ID

ABCD5_148_spg2

Decomposition

SF4 VF3 ZnF2 ZnS18

Computed at

2023-05-07 05:00:46.812574

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: agm005257545).

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 agm005257545
data_agm005257545
_cell_length_a     5.77661
_cell_length_b     7.25280
_cell_length_c     8.58812
_cell_angle_alpha  91.92695
_cell_angle_beta   104.80792
_cell_angle_gamma  109.91767
_cell_volume       324.15913
_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 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66499 0.63451 0.25334 1.00000
  Zn2 Zn 0.33501 0.36549 0.74666 1.00000
  S1 S 0.65515 0.62283 0.51675 1.00000
  S2 S 0.34485 0.37717 0.48325 1.00000
  F1 F 0.30109 0.11907 0.84584 1.00000
  F2 F 0.67316 0.52541 0.89352 1.00000
  F3 F 0.69891 0.88093 0.15416 1.00000
  F4 F 0.32684 0.47459 0.10648 1.00000
  F5 F 0.05515 0.43173 0.79136 1.00000
  F6 F 0.47660 0.13808 0.16816 1.00000
  F7 F 0.94485 0.56827 0.20864 1.00000
  F8 F 0.52340 0.86192 0.83184 1.00000
  F9 F 0.81874 0.21081 0.00320 1.00000
  F10 F 0.18126 0.78919 0.99680 1.00000
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