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InAgF6

Alexandria ALEX

Alex-ID: agm002389134 · Space group: R-3 (#148)

Basic Information

Formula
InAgF6
Alex-ID
agm002389134
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
119.21
ų
Cell a
5.2933
Å
Cell b
5.2929
Å
Cell c
5.7884
Å
α angle
62.78
°
β angle
62.76
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAgF6
F
6.00 · 75.0%
Ag
1.00 · 12.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-2.0314
eV/atom
Corrected total energy
-30.3954
eV
Raw total energy
-30.3954
eV

Electronic Structure

Indirect band gap
0.4644
eV
Direct band gap
0.4738
eV
DOS at Fermi level
-0.1786
Total magnetisation
2.0050
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

AgF3 InF3

Computed at

2019-05-31 06:17:58

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: agm002389134).

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 agm002389134
data_agm002389134
_cell_length_a     5.29334
_cell_length_b     5.29294
_cell_length_c     5.78844
_cell_angle_alpha  62.77553
_cell_angle_beta   62.75887
_cell_angle_gamma  59.96559
_cell_volume       119.20709
_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
  F1 F 0.75151 0.10044 0.74792 1.00000
  F2 F 0.40020 0.75168 0.74776 1.00000
  F3 F 0.89977 0.59978 0.25215 1.00000
  F4 F 0.59980 0.24832 0.25224 1.00000
  F5 F 0.24849 0.89956 0.25208 1.00000
  F6 F 0.10023 0.40022 0.74785 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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