KRuF6
Elasticity Data ELAMP-ID: mp-8013 · Space group: R-3m (#166)
Basic Information
Formula
KRuF6
MP-ID
mp-8013
Elements
3
Sites
8
Density
3.5726
g/cm³
Volume
118.13
ų
Cell a
4.9604
Å
Cell b
4.9604
Å
Cell c
4.9604
Å
α Angle
97.98
°
β Angle
97.98
°
γ Angle
97.98
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.30 | 4.8481 | 76.2 | (1,0,0) |
| 18.30 | 4.8481 | 38.1 | (0,0,1) |
| 23.77 | 3.7431 | 50.0 | (1,-1,0) |
| 23.77 | 3.7431 | 100.0 | (1,0,-1) |
| 28.05 | 3.1812 | 31.8 | (1,1,0) |
| 28.05 | 3.1812 | 63.7 | (1,0,1) |
| 30.16 | 2.9628 | 45.0 | (1,1,-1) |
| 36.93 | 2.4340 | 2.1 | (1,1,1) |
| 37.09 | 2.4240 | 12.4 | (2,0,0) |
| 37.09 | 2.4240 | 6.2 | (0,0,2) |
| 41.80 | 2.1611 | 8.5 | (2,-1,-1) |
| 41.80 | 2.1611 | 4.2 | (1,1,-2) |
| 44.40 | 2.0405 | 7.1 | (2,1,0) |
| 44.40 | 2.0405 | 2.4 | (0,2,1) |
| 44.40 | 2.0405 | 4.7 | (1,0,2) |
| 44.53 | 2.0347 | 79.5 | (2,1,-1) |
| 44.53 | 2.0347 | 39.7 | (1,-1,2) |
| 48.65 | 1.8716 | 8.8 | (2,-2,0) |
| 48.65 | 1.8716 | 17.5 | (2,0,-2) |
| 52.05 | 1.7572 | 6.6 | (2,1,1) |
| 52.05 | 1.7572 | 3.3 | (1,1,2) |
| 52.40 | 1.7460 | 2.8 | (2,-2,1) |
| 52.40 | 1.7460 | 5.7 | (2,-2,-1) |
| 52.40 | 1.7460 | 8.5 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-2.43745
eV/atom
Energy/atom
-5.17410
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.6141
eV/atom
Volume/atom
14.77
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.130
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.025390
μB/ų
Elastic Properties
KVRH
11.553
GPa
GVRH
4.906
GPa
Young's Modulus E
12.893
GPa
Poisson Ratio ν
0.314
Pugh Ratio K/G
2.355
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
14.850
Lame λ
8.282
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
14.8500
Homogeneous Poisson ν
0.3140
Debye Temperature
216.3
K
Sound Velocity
1,311.3
m/s
Homogeneity
0.3140
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8013
Reference Citation
The crystal structure and related material properties of KRuF6 were obtained from the Materials Project database (MP-ID: mp-8013, 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_KRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96039112
_cell_length_b 4.96039089
_cell_length_c 4.96038823
_cell_angle_alpha 97.98083971
_cell_angle_beta 97.98083389
_cell_angle_gamma 97.98084304
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRuF6
_chemical_formula_sum 'K1 Ru1 F6'
_cell_volume 118.13391592
_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 0.50000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.26828430 0.26828430 0.91907673 1.0
F F3 1 0.26828530 0.91907673 0.26828430 1.0
F F4 1 0.73171470 0.08092327 0.73171570 1.0
F F5 1 0.73171570 0.73171570 0.08092327 1.0
F F6 1 0.08092327 0.73171470 0.73171570 1.0
F F7 1 0.91907673 0.26828530 0.26828430 1.0
