Navigation

HEAS Data Platform · Materials Science Database

InAsF6

Alexandria ALEX

Alex-ID: agm005498610 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
InAsF6
Alex-ID
agm005498610
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
131.37
ų
Cell a
5.1243
Å
Cell b
5.1243
Å
Cell c
5.1243
Å
α angle
96.90
°
β angle
96.90
°
γ angle
96.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAsF6
In
1.00 · 12.5%
As
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2535
eV/atom
Formation energy
-2.4230
eV/atom
Corrected total energy
-35.3263
eV
Raw total energy
-35.3263
eV

Electronic Structure

Indirect band gap
3.3487
eV
Direct band gap
3.5720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

InF3 AsF3

Computed at

2023-03-18 22:48:27.879917

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: agm005498610).

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 agm005498610
data_agm005498610
_cell_length_a     5.12430
_cell_length_b     5.12430
_cell_length_c     5.12430
_cell_angle_alpha  96.90113
_cell_angle_beta   96.90113
_cell_angle_gamma  96.90113
_cell_volume       131.37106
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  F1 F 0.28889 0.22805 0.58024 1.00000
  F2 F 0.58024 0.28889 0.22805 1.00000
  F3 F 0.77195 0.41976 0.71111 1.00000
  F4 F 0.41976 0.71111 0.77195 1.00000
  F5 F 0.71111 0.77195 0.41976 1.00000
  F6 F 0.22805 0.58024 0.28889 1.00000
Get direct link