RbRuF6
Elasticity Data ELAMP-ID: mp-8014 · Space group: R-3m (#166)
Basic Information
Formula
RbRuF6
MP-ID
mp-8014
Elements
3
Sites
8
Density
3.8772
g/cm³
Volume
128.71
ų
Cell a
5.1008
Å
Cell b
5.1008
Å
Cell c
5.1008
Å
α Angle
97.74
°
β Angle
97.74
°
γ Angle
97.74
°
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 |
|---|---|---|---|
| 17.77 | 4.9926 | 4.3 | (1,0,0) |
| 17.77 | 4.9926 | 8.6 | (0,1,0) |
| 23.15 | 3.8421 | 100.0 | (1,0,-1) |
| 27.15 | 3.2839 | 21.9 | (1,1,0) |
| 27.15 | 3.2839 | 43.8 | (1,0,1) |
| 29.33 | 3.0449 | 4.8 | (1,1,-1) |
| 35.67 | 2.5171 | 2.7 | (1,1,1) |
| 35.98 | 2.4963 | 5.3 | (2,0,0) |
| 35.98 | 2.4963 | 5.3 | (0,2,0) |
| 35.98 | 2.4963 | 5.3 | (0,0,2) |
| 37.70 | 2.3863 | 2.1 | (2,0,-1) |
| 37.70 | 2.3863 | 1.4 | (1,0,-2) |
| 40.67 | 2.2182 | 3.7 | (2,-1,-1) |
| 40.67 | 2.2182 | 7.4 | (1,1,-2) |
| 43.22 | 2.0933 | 44.6 | (2,1,-1) |
| 43.22 | 2.0933 | 22.3 | (1,-1,2) |
| 47.32 | 1.9210 | 10.5 | (2,0,-2) |
| 47.32 | 1.9210 | 5.2 | (0,2,-2) |
| 50.24 | 1.8162 | 4.8 | (2,1,1) |
| 50.24 | 1.8161 | 2.4 | (1,1,2) |
| 50.93 | 1.7929 | 1.1 | (2,1,-2) |
| 55.41 | 1.6582 | 3.5 | (3,0,-1) |
| 55.41 | 1.6582 | 3.5 | (1,-3,0) |
| 55.41 | 1.6582 | 3.5 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-2.45266
eV/atom
Energy/atom
-5.17046
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.6121
eV/atom
Volume/atom
16.09
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.180
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
0.023310
μB/ų
Elastic Properties
KVRH
10.980
GPa
GVRH
6.112
GPa
Young's Modulus E
15.466
GPa
Poisson Ratio ν
0.265
Pugh Ratio K/G
1.796
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.388
Lame λ
6.905
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
3.3880
Homogeneous Poisson ν
0.2650
Debye Temperature
236.7
K
Sound Velocity
1,396.4
m/s
Homogeneity
0.2650
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8014
Reference Citation
The crystal structure and related material properties of RbRuF6 were obtained from the Materials Project database (MP-ID: mp-8014, 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_RbRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10076823
_cell_length_b 5.10076761
_cell_length_c 5.10076600
_cell_angle_alpha 97.74302970
_cell_angle_beta 97.74303971
_cell_angle_gamma 97.74303268
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbRuF6
_chemical_formula_sum 'Rb1 Ru1 F6'
_cell_volume 128.71257168
_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
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.25992526 0.25992526 0.91879685 1.0
F F3 1 0.25992626 0.91879785 0.25992526 1.0
F F4 1 0.74007374 0.08120215 0.74007474 1.0
F F5 1 0.74007474 0.74007474 0.08120315 1.0
F F6 1 0.08120215 0.74007374 0.74007474 1.0
F F7 1 0.91879785 0.25992626 0.25992526 1.0
