material

Si3F
ID:

mp-972767
DOI:

10.17188/1313914

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
Non-magnetic
Formation Energy / Atom
-0.307 eV

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

Energy Above Hull / Atom
0.785 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
3.21 g/cm3

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

Decomposes To
SiF4 + Si
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <1 1 0> <1 1 0> 303.5
AlN (mp-661) <0 0 1> <1 0 0> 178.8
AlN (mp-661) <1 0 0> <1 1 0> 252.9
AlN (mp-661) <1 0 1> <1 1 0> 252.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 143.1
GaN (mp-804) <1 1 1> <1 1 0> 151.7
AlN (mp-661) <1 1 1> <1 1 0> 202.3
GaAs (mp-2534) <1 0 0> <1 0 0> 286.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 321.9
GaN (mp-804) <0 0 1> <1 1 1> 61.9
GaN (mp-804) <1 0 0> <1 0 0> 178.8
GaN (mp-804) <1 0 1> <1 0 0> 214.6
GaN (mp-804) <1 1 0> <1 0 0> 321.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 107.3
SiO2 (mp-6930) <1 0 1> <1 1 1> 309.7
SiO2 (mp-6930) <1 0 0> <1 1 1> 247.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 250.4
KCl (mp-23193) <1 0 0> <1 0 0> 321.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 321.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 143.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 202.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 143.1
InAs (mp-20305) <1 0 0> <1 0 0> 321.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 286.1
CdS (mp-672) <1 0 0> <1 0 0> 178.8
CdS (mp-672) <1 1 0> <1 1 1> 309.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 185.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 247.8
CdS (mp-672) <0 0 1> <1 1 1> 61.9
LiF (mp-1138) <1 0 0> <1 0 0> 286.1
Te2W (mp-22693) <0 0 1> <1 1 0> 202.3
Te2W (mp-22693) <0 1 1> <1 1 0> 303.5
YVO4 (mp-19133) <0 0 1> <1 1 1> 309.7
Ag (mp-124) <1 0 0> <1 0 0> 35.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 357.6
TePb (mp-19717) <1 0 0> <1 0 0> 178.8
Ag (mp-124) <1 1 0> <1 1 0> 50.6
Ag (mp-124) <1 1 1> <1 0 0> 178.8
GaSe (mp-1943) <0 0 1> <1 0 0> 286.1
BN (mp-984) <0 0 1> <1 1 0> 151.7
BN (mp-984) <1 1 0> <1 0 0> 321.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 61.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 61.9
Al (mp-134) <1 0 0> <1 0 0> 143.1
Al (mp-134) <1 1 0> <1 1 0> 202.3
Al (mp-134) <1 1 1> <1 1 1> 247.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 303.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 309.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 214.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 214.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
128 57 57 0 0 0
57 130 58 0 0 0
57 58 130 0 0 0
0 0 0 -11 0 0
0 0 0 0 -11 0
0 0 0 0 0 -11
Compliance Tensor Sij (10-12Pa-1)
10.8 -3.3 -3.3 0 0 0
-3.3 10.6 -3.3 0 0 0
-3.3 -3.3 10.6 0 0 0
0 0 0 -87.8 0 0
0 0 0 0 -88.4 0
0 0 0 0 0 -88.4
Shear Modulus GV
8 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
-24 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
-8 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
-6.57
Poisson's Ratio
0.55

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2AgGe (mp-983566) 0.0000 0.027 3
PrNdTl2 (mp-975896) 0.0000 0.001 3
TlCoMo2 (mp-631559) 0.0000 0.671 3
Pm2IrAu (mp-863715) 0.0000 0.000 3
LiTm2Pt (mp-867888) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
CrN (mvc-15815) 0.0000 0.633 2
K3Bi (mp-568516) 0.0000 0.024 2
MnS (mp-556853) 0.0000 0.634 2
YCd3 (mp-571059) 0.0000 0.022 2
TbAg (mp-2268) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
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
-4.7310 eV
Corrected Energy
-18.9242 eV
-18.9242 eV = -18.9242 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)