material

SiF4
ID:

mp-1818
DOI:

10.17188/1192953

Tags: Silicon fluoride Silicon tetrafluoride

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
NM
Formation Energy / Atom
-3.498 eV

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

Energy Above Hull / Atom
0.000 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
1.98 g/cm3

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

Decomposes To
Stable
Band Gap
7.940 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
I43m [217]
Hall
I 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 14122 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Au (mp-81) <1 0 0> <1 0 0> 0.000 156.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 281.7
Ag (mp-124) <1 0 0> <1 0 0> 0.001 156.5
C (mp-48) <0 0 1> <1 1 1> 0.001 162.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.001 44.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.001 62.6
InP (mp-20351) <1 0 0> <1 0 0> 0.002 281.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.002 156.5
Cu (mp-30) <1 1 0> <1 1 0> 0.002 354.2
BN (mp-984) <0 0 1> <1 0 0> 0.002 219.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.002 156.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.002 281.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 156.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 162.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.003 31.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.003 216.9
Mg (mp-153) <1 0 0> <1 0 0> 0.003 250.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.003 219.1
AlN (mp-661) <0 0 1> <1 1 1> 0.004 162.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.004 250.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.004 156.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.004 354.2
WS2 (mp-224) <1 1 0> <1 0 0> 0.004 156.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.004 162.7
GaN (mp-804) <1 1 0> <1 1 0> 0.004 88.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.005 132.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.005 62.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.005 62.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.005 156.5
CdS (mp-672) <0 0 1> <1 1 0> 0.006 309.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.006 216.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.006 88.5
Ag (mp-124) <1 1 0> <1 1 0> 0.006 265.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.007 93.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.008 93.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.008 281.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.008 62.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.008 250.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.008 44.3
WS2 (mp-224) <1 1 1> <1 0 0> 0.008 156.5
Ni (mp-23) <1 0 0> <1 0 0> 0.008 62.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.009 44.3
GaN (mp-804) <1 1 1> <1 1 0> 0.009 309.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.009 219.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.010 162.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.010 281.7
C (mp-48) <1 1 0> <1 1 0> 0.010 132.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.010 162.7
TiO2 (mp-390) <1 0 1> <1 1 0> 0.010 354.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.010 281.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
6 4 4 0 0 0
4 6 4 0 0 0
4 4 6 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
394.9 -163.7 -163.7 0 0 0
-163.7 394.9 -163.7 0 0 0
-163.7 -163.7 394.9 0 0 0
0 0 0 208.1 0 0
0 0 0 0 208.1 0
0 0 0 0 0 208.1
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
4.27
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.08018 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.08018 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.08018
Piezoelectric Modulus ‖eij‖max
0.08018 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
1.63 0.00 0.00
0.00 1.63 0.00
0.00 0.00 1.63
Dielectric Tensor εij (total)
2.16 0.00 0.00
0.00 2.16 0.00
0.00 0.00 2.16
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
1.63
Polycrystalline dielectric constant εpoly
(total)
2.16
Refractive Index n
1.28
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KBF4 (mp-676049) 0.4288 0.074 3
H4BrN (mp-23675) 0.4292 0.000 3
H4IN (mp-643062) 0.3939 0.000 3
SiH3F (mp-28289) 0.4510 0.024 3
AlSBr3 (mp-1079481) 0.4495 0.392 3
BP(IBr)3 (mp-567433) 0.4512 0.000 4
H12AuC4N (mp-697715) 0.6098 0.188 4
SiC(ClF)3 (mp-554491) 0.5515 0.311 4
KBCF6 (mp-559721) 0.5638 0.200 4
H4NClO4 (mp-698084) 0.5916 0.350 4
GeF4 (mp-9816) 0.1851 0.000 2
SiI4 (mp-635441) 0.2257 0.000 2
AlBr4 (mp-39008) 0.1361 0.142 2
TiBr4 (mp-569814) 0.2256 0.000 2
SiBr4 (mp-570285) 0.2383 0.000 2
FeH24C8(NCl2)2 (mp-600165) 0.6818 0.132 5
H24C8S(NO2)2 (mp-707249) 0.5016 0.143 5
H10C3NClO4 (mp-554570) 0.6935 0.586 5
H12C4NClO4 (mp-24767) 0.5288 0.554 5
AgH4WS4N (mp-643431) 0.7098 0.020 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si F
Final Energy/Atom
-5.7191 eV
Corrected Energy
-30.4436 eV
Uncorrected energy = -28.5956 eV Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV Corrected energy = -30.4436 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 14122
  • 48147
  • 24500
  • 63184
Submitted by
User remarks:
  • Silicon fluoride

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)