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K3Na3In2F12

Alexandria ALEX

Alex-ID: agm020080937 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
K3Na3In2F12
Alex-ID
agm020080937
Elements
4
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,417.92
ų
Cell a
12.2581
Å
Cell b
12.2581
Å
Cell c
12.2581
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na3In2F12
K
12.00 · 15.0%
Na
12.00 · 15.0%
In
8.00 · 10.0%
F
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-2.9983
eV/atom
Corrected total energy
-359.2637
eV
Raw total energy
-359.2637
eV

Electronic Structure

Indirect band gap
5.2094
eV
Direct band gap
5.2094
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9247
μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

K2NaInF6 Na3InF6

Computed at

2024-12-17 18:26:02

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: agm020080937).

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 agm020080937
data_agm020080937
_cell_length_a     12.25814
_cell_length_b     12.25814
_cell_length_c     12.25814
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1417.92157
_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 0.75000 0.62500 0.87500 1.00000
  K2 K 0.62500 0.25000 0.87500 1.00000
  K3 K 0.87500 0.75000 0.62500 1.00000
  K4 K 0.87500 0.62500 0.25000 1.00000
  K5 K 0.62500 0.87500 0.75000 1.00000
  K6 K 0.25000 0.87500 0.62500 1.00000
  K7 K 0.25000 0.37500 0.12500 1.00000
  K8 K 0.37500 0.75000 0.12500 1.00000
  K9 K 0.12500 0.25000 0.37500 1.00000
  K10 K 0.12500 0.37500 0.75000 1.00000
  K11 K 0.37500 0.12500 0.25000 1.00000
  K12 K 0.75000 0.12500 0.37500 1.00000
  Na1 Na 0.62500 0.75000 0.37500 1.00000
  Na2 Na 0.37500 0.25000 0.62500 1.00000
  Na3 Na 0.75000 0.37500 0.62500 1.00000
  Na4 Na 0.12500 0.87500 0.25000 1.00000
  Na5 Na 0.25000 0.12500 0.87500 1.00000
  Na6 Na 0.37500 0.62500 0.75000 1.00000
  Na7 Na 0.62500 0.37500 0.25000 1.00000
  Na8 Na 0.87500 0.12500 0.75000 1.00000
  Na9 Na 0.75000 0.87500 0.12500 1.00000
  Na10 Na 0.25000 0.62500 0.37500 1.00000
  Na11 Na 0.12500 0.75000 0.87500 1.00000
  Na12 Na 0.87500 0.25000 0.12500 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.00000 0.50000 0.00000 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.50000 0.50000 0.00000 1.00000
  In7 In 0.50000 0.00000 0.50000 1.00000
  In8 In 0.00000 0.00000 0.50000 1.00000
  F1 F 0.07594 0.68686 0.66715 1.00000
  F2 F 0.66715 0.07594 0.68686 1.00000
  F3 F 0.40879 0.83285 0.51971 1.00000
  F4 F 0.42406 0.09121 0.61092 1.00000
  F5 F 0.07594 0.88908 0.40879 1.00000
  F6 F 0.88908 0.98029 0.81314 1.00000
  F7 F 0.51971 0.61092 0.68686 1.00000
  F8 F 0.68686 0.66715 0.07594 1.00000
  F9 F 0.98029 0.66715 0.09121 1.00000
  F10 F 0.68686 0.51971 0.61092 1.00000
  F11 F 0.88908 0.40879 0.07594 1.00000
  F12 F 0.83285 0.81314 0.42406 1.00000
  F13 F 0.81314 0.42406 0.83285 1.00000
  F14 F 0.61092 0.68686 0.51971 1.00000
  F15 F 0.09121 0.98029 0.66715 1.00000
  F16 F 0.66715 0.09121 0.98029 1.00000
  F17 F 0.40879 0.07594 0.88908 1.00000
  F18 F 0.51971 0.40879 0.83285 1.00000
  F19 F 0.98029 0.81314 0.88908 1.00000
  F20 F 0.61092 0.42406 0.09121 1.00000
  F21 F 0.83285 0.51971 0.40879 1.00000
  F22 F 0.09121 0.61092 0.42406 1.00000
  F23 F 0.81314 0.88908 0.98029 1.00000
  F24 F 0.42406 0.83285 0.81314 1.00000
  F25 F 0.92406 0.31314 0.33285 1.00000
  F26 F 0.33285 0.92406 0.31314 1.00000
  F27 F 0.59121 0.16715 0.48029 1.00000
  F28 F 0.57594 0.90879 0.38908 1.00000
  F29 F 0.92406 0.11092 0.59121 1.00000
  F30 F 0.11092 0.01971 0.18686 1.00000
  F31 F 0.48029 0.38908 0.31314 1.00000
  F32 F 0.31314 0.33285 0.92406 1.00000
  F33 F 0.01971 0.33285 0.90879 1.00000
  F34 F 0.31314 0.48029 0.38908 1.00000
  F35 F 0.11092 0.59121 0.92406 1.00000
  F36 F 0.16715 0.18686 0.57594 1.00000
  F37 F 0.18686 0.57594 0.16715 1.00000
  F38 F 0.38908 0.31314 0.48029 1.00000
  F39 F 0.90879 0.01971 0.33285 1.00000
  F40 F 0.33285 0.90879 0.01971 1.00000
  F41 F 0.59121 0.92406 0.11092 1.00000
  F42 F 0.48029 0.59121 0.16715 1.00000
  F43 F 0.01971 0.18686 0.11092 1.00000
  F44 F 0.38908 0.57594 0.90879 1.00000
  F45 F 0.16715 0.48029 0.59121 1.00000
  F46 F 0.90879 0.38908 0.57594 1.00000
  F47 F 0.18686 0.11092 0.01971 1.00000
  F48 F 0.57594 0.16715 0.18686 1.00000
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