K2NaInF6
Elasticity Data ELAMP-ID: mp-6686 · Space group: Fm-3m (#225)
Basic Information
Formula
K2NaInF6
MP-ID
mp-6686
Elements
4
Sites
10
Density
3.2926
g/cm³
Volume
166.43
ų
Cell a
6.1742
Å
Cell b
6.1742
Å
Cell c
6.1742
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.59 | 5.0412 | 64.8 | (1,0,0) |
| 20.34 | 4.3658 | 34.5 | (1,1,0) |
| 28.92 | 3.0871 | 100.0 | (2,1,1) |
| 34.05 | 2.6327 | 30.9 | (2,2,1) |
| 35.62 | 2.5206 | 3.7 | (2,0,0) |
| 41.36 | 2.1829 | 61.6 | (2,2,0) |
| 45.27 | 2.0032 | 11.3 | (3,1,1) |
| 46.51 | 1.9524 | 15.5 | (3,2,1) |
| 51.26 | 1.7823 | 38.1 | (3,3,2) |
| 54.62 | 1.6804 | 12.8 | (3,3,3) |
| 59.93 | 1.5435 | 35.2 | (4,2,2) |
| 62.98 | 1.4759 | 12.1 | (4,3,2) |
| 63.98 | 1.4553 | 6.9 | (3,0,-1) |
| 67.89 | 1.3806 | 16.5 | (3,2,-1) |
| 70.76 | 1.3316 | 3.7 | (4,4,3) |
| 75.42 | 1.2603 | 10.7 | (4,0,0) |
| 78.18 | 1.2227 | 6.7 | (4,4,1) |
| 79.09 | 1.2109 | 2.9 | (5,3,2) |
| 82.71 | 1.1668 | 18.8 | (5,2,1) |
| 85.40 | 1.1368 | 6.5 | (5,4,4) |
| 89.87 | 1.0915 | 4.9 | (4,4,0) |
Energy Properties
Formation Energy/atom
-2.98870
eV/atom
Energy/atom
-4.77381
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.4966
eV/atom
Volume/atom
16.64
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
5.246
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
39.509
GPa
GVRH
20.537
GPa
Young's Modulus E
52.512
GPa
Poisson Ratio ν
0.278
Pugh Ratio K/G
1.924
Vickers Hardness Est.
2.450
GPa
Ductility
Brittle
Anisotropy
0.398
Lame λ
25.818
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3980
Homogeneous Poisson ν
0.2780
Debye Temperature
433.9
K
Sound Velocity
2,782.1
m/s
Homogeneity
0.2780
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6686
Reference Citation
The crystal structure and related material properties of K2NaInF6 were obtained from the Materials Project database (MP-ID: mp-6686, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_K2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17416226
_cell_length_b 6.17416226
_cell_length_c 6.17416226
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaInF6
_chemical_formula_sum 'K2 Na1 In1 F6'
_cell_volume 166.42521160
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.75948400 0.75948400 0.24051600 1.0
F F5 1 0.24051600 0.75948400 0.75948400 1.0
F F6 1 0.24051600 0.24051600 0.75948400 1.0
F F7 1 0.75948400 0.24051600 0.75948400 1.0
F F8 1 0.24051600 0.75948400 0.24051600 1.0
F F9 1 0.75948400 0.24051600 0.24051600 1.0
