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KSc3In2F12

Alexandria ALEX

Alex-ID: agm030033892 · Space group: R-3m (#166)

Basic Information

Formula
KSc3In2F12
Alex-ID
agm030033892
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
334.36
ų
Cell a
7.8624
Å
Cell b
7.8624
Å
Cell c
7.7118
Å
α angle
59.45
°
β angle
120.55
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc3In2F12
K
1.00 · 5.6%
Sc
3.00 · 16.7%
In
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-3.6528
eV/atom
Corrected total energy
-108.4326
eV
Raw total energy
-108.4326
eV

Electronic Structure

Indirect band gap
3.7414
eV
Direct band gap
3.7414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

KScF4 ScF3 In InF2

Computed at

2024-12-08 08:49:22

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: agm030033892).

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 agm030033892
data_agm030033892
_cell_length_a     7.86241
_cell_length_b     7.86241
_cell_length_c     7.71184
_cell_angle_alpha  59.45421
_cell_angle_beta   120.54579
_cell_angle_gamma  119.97089
_cell_volume       334.36104
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.35459 0.64541 0.56512 1.00000
  In2 In 0.64541 0.35459 0.43488 1.00000
  F1 F 0.73033 0.26967 0.05155 1.00000
  F2 F 0.13207 0.86793 0.31549 1.00000
  F3 F 0.13138 0.44888 0.31567 1.00000
  F4 F 0.73101 0.90929 0.05278 1.00000
  F5 F 0.55112 0.86862 0.31567 1.00000
  F6 F 0.09071 0.26899 0.05278 1.00000
  F7 F 0.26967 0.73033 0.94845 1.00000
  F8 F 0.86793 0.13207 0.68451 1.00000
  F9 F 0.86862 0.55112 0.68433 1.00000
  F10 F 0.26899 0.09071 0.94722 1.00000
  F11 F 0.44888 0.13138 0.68433 1.00000
  F12 F 0.90929 0.73101 0.94722 1.00000
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