material

SF4

ID:

mp-33107

DOI:

10.17188/1206474


Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.715 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.356 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
2.05 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
SF6 + S
Band Gap
1.528 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaTe (mp-542812) <0 0 1> <1 0 1> 301.3
NaCl (mp-22862) <1 0 0> <0 0 1> 129.4
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 43.0
Ag (mp-124) <1 1 0> <1 1 1> 220.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 129.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 86.1
PbS (mp-21276) <1 0 0> <1 0 1> 215.2
Au (mp-81) <1 1 0> <1 1 1> 220.4
TiO2 (mp-390) <0 0 1> <0 0 1> 129.4
Al (mp-134) <1 0 0> <0 0 1> 129.4
Cu (mp-30) <1 1 0> <1 0 1> 129.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 129.4
YVO4 (mp-19133) <1 0 1> <0 0 1> 207.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 129.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 51.7
CaCO3 (mp-3953) <1 0 1> <0 0 1> 181.1
WS2 (mp-224) <0 0 1> <1 0 0> 275.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 275.2
Cu (mp-30) <1 0 0> <0 0 1> 25.9
MgO (mp-1265) <1 0 0> <1 0 1> 215.2
KCl (mp-23193) <1 0 0> <0 0 1> 207.0
WS2 (mp-224) <1 0 1> <0 0 1> 232.9
C (mp-66) <1 0 0> <0 0 1> 25.9
Cu (mp-30) <1 1 1> <0 0 1> 181.1
InP (mp-20351) <1 0 0> <1 0 1> 215.2
GaN (mp-804) <1 0 0> <1 1 1> 220.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 275.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 137.6
Mg (mp-153) <0 0 1> <1 0 0> 275.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 258.3
Te2W (mp-22693) <1 1 0> <1 1 1> 110.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 181.1
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 215.2
SiC (mp-11714) <1 1 0> <1 0 0> 275.2
TiO2 (mp-390) <1 1 1> <1 0 0> 275.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 309.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 301.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 129.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 232.9
Al (mp-134) <1 1 0> <1 0 1> 344.4
GaN (mp-804) <1 1 1> <1 0 0> 309.6
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 275.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 129.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 309.6
GaSe (mp-1943) <1 0 0> <1 1 1> 275.5
AlN (mp-661) <1 1 0> <1 0 0> 137.6
BN (mp-984) <1 0 1> <1 0 0> 240.8
Ag (mp-124) <1 1 1> <1 0 0> 206.4
GaAs (mp-2534) <1 0 0> <0 0 1> 129.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 103.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 -2 3 -0 0 0
-2 9 3 0 0 0
3 3 6 0 0 0
-0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
167.5 71 -115.6 0 0 0
71 167.5 -115.6 0 0 0
-115.6 -115.6 272 0 0 0
0 0 0 510.7 0 0
0 0 0 0 510.7 0
0 0 0 0 0 305.4
Shear Modulus GV
3 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: F S
Final Energy/Atom
-3.5442 eV
Corrected Energy
-18.3846 eV
-18.3846 eV = -17.7212 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)