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VIn6F8

Alexandria ALEX

Alex-ID: agm072115077 · Space group: P-1 (#2)

Basic Information

Formula
VIn6F8
Alex-ID
agm072115077
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
296.84
ų
Cell a
5.5285
Å
Cell b
6.3710
Å
Cell c
9.3790
Å
α angle
73.16
°
β angle
87.58
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIn6F8
V
1.00 · 6.7%
In
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-2.0950
eV/atom
Corrected total energy
-68.5262
eV
Raw total energy
-66.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.7243
Total magnetisation
2.5977
μB

Additional Information

Prototype ID

AB6C8_1218_spg2

Decomposition

InF2 VInF4 In

Computed at

2024-10-06 12:09:08.689237

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: agm072115077).

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 agm072115077
data_agm072115077
_cell_length_a     5.52854
_cell_length_b     6.37102
_cell_length_c     9.37900
_cell_angle_alpha  73.15686
_cell_angle_beta   87.57625
_cell_angle_gamma  70.16227
_cell_volume       296.83991
_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 0.00000 0.00000 1.00000
  In1 In 0.29048 0.45863 0.84029 1.00000
  In2 In 0.05563 0.74082 0.46797 1.00000
  In3 In 0.42960 0.12298 0.28922 1.00000
  In4 In 0.70952 0.54137 0.15971 1.00000
  In5 In 0.94437 0.25918 0.53203 1.00000
  In6 In 0.57040 0.87702 0.71078 1.00000
  F1 F 0.13561 0.09109 0.78646 1.00000
  F2 F 0.86439 0.90891 0.21354 1.00000
  F3 F 0.70466 0.31258 0.95979 1.00000
  F4 F 0.58012 0.25458 0.65206 1.00000
  F5 F 0.76196 0.84583 0.93750 1.00000
  F6 F 0.29534 0.68742 0.04021 1.00000
  F7 F 0.41988 0.74542 0.34794 1.00000
  F8 F 0.23804 0.15417 0.06250 1.00000
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