material

SrF2

ID:

mp-981

DOI:

10.17188/1316304


Tags: Strontium difluoride Strontium fluoride Strontium difluoride - NP Strontium fluorite

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
-4.254 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
4.13 g/cm3

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

Decomposes To
Stable
Band Gap
6.749 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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 309.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 238.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 238.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 309.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 172.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.003 309.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.003 309.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.005 172.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 275.3
AlN (mp-661) <0 0 1> <1 1 1> 0.007 59.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.009 137.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.011 146.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.011 275.3
GaTe (mp-542812) <1 0 0> <1 1 1> 0.012 178.8
Mg (mp-153) <0 0 1> <1 1 1> 0.013 238.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.014 238.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.014 309.7
Ag (mp-124) <1 1 0> <1 1 0> 0.015 48.7
Ag (mp-124) <1 0 0> <1 0 0> 0.015 34.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.016 172.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.016 137.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.017 59.6
WS2 (mp-224) <1 1 1> <1 1 1> 0.018 238.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.020 178.8
Au (mp-81) <1 1 1> <1 0 0> 0.022 240.9
Al (mp-134) <1 0 0> <1 0 0> 0.023 275.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.026 292.0
Ag (mp-124) <1 1 1> <1 0 0> 0.028 240.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.031 275.3
C (mp-66) <1 1 0> <1 1 0> 0.037 146.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.040 146.0
GaN (mp-804) <1 1 1> <1 0 0> 0.040 275.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.043 309.7
BN (mp-984) <0 0 1> <1 1 0> 0.047 292.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.048 275.3
Au (mp-81) <1 1 0> <1 1 0> 0.051 48.7
Au (mp-81) <1 0 0> <1 0 0> 0.053 34.4
Mg (mp-153) <1 1 1> <1 0 0> 0.053 275.3
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.054 298.0
Cu (mp-30) <1 0 0> <1 0 0> 0.056 172.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.057 309.7
Mg (mp-153) <1 0 1> <1 0 0> 0.065 206.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.066 309.7
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.067 340.6
GaN (mp-804) <1 0 0> <1 1 0> 0.068 340.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.068 309.7
Cu (mp-30) <1 1 0> <1 1 0> 0.073 146.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.075 275.3
WS2 (mp-224) <1 1 0> <1 1 1> 0.078 238.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.087 309.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 40 40 0 0 0
40 116 40 0 0 0
40 40 116 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
10.5 -2.7 -2.7 0 0 0
-2.7 10.5 -2.7 0 0 0
-2.7 -2.7 10.5 0 0 0
0 0 0 34.8 0 0
0 0 0 0 34.8 0
0 0 0 0 0 34.8
Shear Modulus GV
32 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: F Sr_sv
Final Energy/Atom
-5.7620 eV
Corrected Energy
-17.2859 eV
-17.2859 eV = -17.2859 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 168800
  • 260881
  • 41402
  • 181245
  • 40414

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)