Basic Information
Formula
SrRhF6
MP-ID
mp-9926
Elements
3
Sites
8
Density
4.8500
g/cm³
Volume
104.26
ų
Cell a
4.7632
Å
Cell b
4.7632
Å
Cell c
4.7632
Å
α Angle
98.34
°
β Angle
98.34
°
γ Angle
98.34
°
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 |
|---|---|---|---|
| 19.11 | 4.6445 | 7.0 | (1,0,0) |
| 24.70 | 3.6040 | 100.0 | (1,0,-1) |
| 29.41 | 3.0367 | 59.0 | (1,1,0) |
| 31.42 | 2.8473 | 7.4 | (1,1,-1) |
| 38.78 | 2.3223 | 20.6 | (2,0,0) |
| 38.87 | 2.3172 | 3.0 | (1,1,1) |
| 40.37 | 2.2342 | 4.0 | (2,0,-1) |
| 43.49 | 2.0808 | 12.7 | (2,-1,-1) |
| 46.52 | 1.9521 | 35.9 | (2,1,-1) |
| 46.52 | 1.9521 | 35.9 | (2,-1,1) |
| 50.66 | 1.8020 | 19.9 | (2,0,-2) |
| 54.63 | 1.6800 | 1.7 | (2,1,-2) |
| 54.83 | 1.6742 | 11.0 | (2,1,1) |
| 59.67 | 1.5497 | 4.5 | (1,-3,0) |
| 59.67 | 1.5497 | 9.0 | (3,0,-1) |
| 59.73 | 1.5482 | 1.4 | (2,-1,2) |
| 61.03 | 1.5184 | 5.3 | (2,2,0) |
| 65.57 | 1.4237 | 6.3 | (2,2,-2) |
| 65.57 | 1.4237 | 3.1 | (2,-2,2) |
| 66.86 | 1.3993 | 22.1 | (3,1,0) |
| 68.94 | 1.3622 | 12.5 | (3,-1,-2) |
| 71.21 | 1.3241 | 7.5 | (3,1,-2) |
| 77.88 | 1.2265 | 4.2 | (3,2,-1) |
| 77.88 | 1.2265 | 2.1 | (3,-1,2) |
Energy Properties
Formation Energy/atom
-2.74437
eV/atom
Energy/atom
-5.31240
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9182
eV/atom
Volume/atom
13.03
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009590
μB/ų
Elastic Properties
KVRH
56.453
GPa
GVRH
15.766
GPa
Young's Modulus E
43.270
GPa
Poisson Ratio ν
0.372
Pugh Ratio K/G
3.581
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.192
Lame λ
45.942
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
67.232%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0767
smaller = more stable mixing
VEC
5.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9926
Reference Citation
The crystal structure and related material properties of SrRhF6 were obtained from the Materials Project database (MP-ID: mp-9926, 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_SrRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76314576
_cell_length_b 4.76314606
_cell_length_c 4.76314559
_cell_angle_alpha 98.33765916
_cell_angle_beta 98.33766184
_cell_angle_gamma 98.33765776
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrRhF6
_chemical_formula_sum 'Sr1 Rh1 F6'
_cell_volume 104.25928965
_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
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh1 1 0.00000000 -0.00000000 -0.00000000 1.0
F F2 1 0.70934813 0.70934813 0.07194143 1.0
F F3 1 0.70934813 0.07194143 0.70934813 1.0
F F4 1 0.29065187 0.92805857 0.29065187 1.0
F F5 1 0.29065187 0.29065187 0.92805857 1.0
F F6 1 0.92805857 0.29065187 0.29065187 1.0
F F7 1 0.07194143 0.70934813 0.70934813 1.0
