SF6
Elasticity Data ELAMP-ID: mp-975 · Space group: C2/m (#12)
Basic Information
Formula
SF6
MP-ID
mp-975
Elements
2
Sites
21
Density
2.8029
g/cm³
Volume
259.59
ų
Cell a
4.7117
Å
Cell b
7.9460
Å
Cell c
7.9460
Å
α Angle
61.22
°
β Angle
85.34
°
γ Angle
85.34
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 18.92 | 4.6907 | 5.5 | (1,0,-1,0) |
| 21.97 | 4.0463 | 55.1 | (0,1,-1,-1) |
| 21.97 | 4.0450 | 5.2 | (1,1,-2,1) |
| 22.34 | 3.9791 | 84.9 | (1,0,-1,1) |
| 22.46 | 3.9586 | 100.0 | (0,1,-1,2) |
| 23.38 | 3.8051 | 4.0 | (1,-1,0,0) |
| 23.38 | 3.8051 | 4.0 | (1,0,-1,-1) |
| 24.03 | 3.7029 | 33.7 | (1,-1,0,-1) |
| 29.15 | 3.0638 | 3.0 | (1,-1,0,1) |
| 30.73 | 2.9096 | 1.1 | (1,-1,0,-2) |
| 30.97 | 2.8876 | 10.9 | (1,2,-3,2) |
| 31.27 | 2.8607 | 4.2 | (1,0,-1,2) |
| 32.79 | 2.7317 | 14.5 | (1,0,-1,-2) |
| 33.97 | 2.6392 | 1.2 | (1,-2,1,-2) |
| 39.40 | 2.2868 | 2.0 | (1,-2,1,1) |
| 39.72 | 2.2694 | 9.2 | (0,3,-3,3) |
| 41.91 | 2.1557 | 9.0 | (2,-1,-1,-1) |
| 42.59 | 2.1229 | 3.2 | (1,3,-4,3) |
| 42.65 | 2.1197 | 11.9 | (1,0,-1,3) |
| 42.65 | 2.1197 | 11.9 | (1,3,-4,0) |
| 44.41 | 2.0400 | 27.8 | (1,0,-1,-3) |
| 44.81 | 2.0225 | 12.0 | (2,2,-4,2) |
| 46.04 | 1.9712 | 1.3 | (1,-3,2,-3) |
| 46.61 | 1.9487 | 1.2 | (2,-2,0,-1) |
Energy Properties
Formation Energy/atom
-2.11152
eV/atom
Energy/atom
-4.34364
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.6806
eV/atom
Volume/atom
12.36
ų
c/a Ratio
1.6864
Electronic Properties
Metallic
Non-metal
Band Gap
5.918
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
5.548
GPa
GVRH
1.734
GPa
Young's Modulus E
4.711
GPa
Poisson Ratio ν
0.358
Pugh Ratio K/G
3.200
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
9.936
Lame λ
4.392
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.857
Element Family
Metalloid-Nonmetal
Solute Fraction
0.143
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
9.9360
Homogeneous Poisson ν
0.3580
Debye Temperature
188.9
K
Sound Velocity
885.3
m/s
Homogeneity
0.3580
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975
Reference Citation
The crystal structure and related material properties of SF6 were obtained from the Materials Project database (MP-ID: mp-975, 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_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71167266
_cell_length_b 7.94596004
_cell_length_c 7.94596132
_cell_angle_alpha 61.22387646
_cell_angle_beta 85.34280300
_cell_angle_gamma 85.34281315
_symmetry_Int_Tables_number 1
_chemical_formula_structural SF6
_chemical_formula_sum 'S3 F18'
_cell_volume 259.58653493
_cell_formula_units_Z 3
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
S S0 1 0.58614952 0.33152870 0.33152870 1.0
S S1 1 0.41385048 0.66847130 0.66847130 1.0
S S2 1 0.00000000 0.00000000 -0.00000000 1.0
F F3 1 0.59218773 0.74660352 0.47082239 1.0
F F4 1 0.71410333 0.06999406 0.06999406 1.0
F F5 1 0.28589667 0.93000594 0.93000594 1.0
F F6 1 0.12480136 0.20323241 0.92748930 1.0
F F7 1 0.87519864 0.07251070 0.79676759 1.0
F F8 1 0.87519864 0.79676759 0.07251070 1.0
F F9 1 0.12480136 0.92748930 0.20323241 1.0
F F10 1 0.40781227 0.52917761 0.25339648 1.0
F F11 1 0.40781227 0.25339648 0.52917761 1.0
F F12 1 0.63644407 0.74771764 0.74771764 1.0
F F13 1 0.36355593 0.25228236 0.25228236 1.0
F F14 1 0.19117053 0.58920753 0.58920753 1.0
F F15 1 0.80882947 0.41079247 0.41079247 1.0
F F16 1 0.23535068 0.59029008 0.86610452 1.0
F F17 1 0.76464932 0.13389548 0.40970992 1.0
F F18 1 0.76464932 0.40970992 0.13389548 1.0
F F19 1 0.23535068 0.86610452 0.59029008 1.0
F F20 1 0.59218773 0.47082239 0.74660352 1.0
