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SF6

Elasticity Data ELA

MP-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
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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
-

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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