Navigation

HEAS Data Platform · Materials Science Database

VAg5F8

Alexandria ALEX

Alex-ID: agm006118065 · Space group: C2 (#5)

Basic Information

Formula
VAg5F8
Alex-ID
agm006118065
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
198.93
ų
Cell a
6.6195
Å
Cell b
6.5875
Å
Cell c
6.3904
Å
α angle
109.32
°
β angle
110.21
°
γ angle
114.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VAg5F8
V
1.00 · 7.1%
Ag
5.00 · 35.7%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-1.7452
eV/atom
Corrected total energy
-59.1717
eV
Raw total energy
-57.4897
eV

Electronic Structure

Indirect band gap
0.5195
eV
Direct band gap
0.5558
eV
DOS at Fermi level
-0.3057
Total magnetisation
1.9749
μB

Additional Information

Prototype ID

AB5C8_152_spg5

Decomposition

Ag3F2 VAg2F6

Computed at

2023-08-11 04:27:07.960028

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: agm006118065).

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 agm006118065
data_agm006118065
_cell_length_a     6.61947
_cell_length_b     6.58747
_cell_length_c     6.39036
_cell_angle_alpha  109.32080
_cell_angle_beta   110.20938
_cell_angle_gamma  114.18736
_cell_volume       198.93450
_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 0.52975 0.73799 0.19719 1.00000
  Ag1 Ag 0.67756 0.59090 0.70091 1.00000
  Ag2 Ag 0.18541 0.02024 0.39441 1.00000
  Ag3 Ag 0.24890 0.08220 0.98933 1.00000
  Ag4 Ag 0.99647 0.46901 0.48823 1.00000
  Ag5 Ag 0.80105 0.26888 0.90765 1.00000
  F1 F 0.29994 0.46607 0.25200 1.00000
  F2 F 0.79861 0.92167 0.59658 1.00000
  F3 F 0.71765 0.55514 0.19801 1.00000
  F4 F 0.59046 0.10631 0.38525 1.00000
  F5 F 0.35222 0.91666 0.69400 1.00000
  F6 F 0.15901 0.67371 0.00587 1.00000
  F7 F 0.79872 0.97165 0.14247 1.00000
  F8 F 0.34425 0.46957 0.79810 1.00000
Get direct link