Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.823 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.562 eVIn 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. |
Hermann MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.000 | 284.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.001 | 51.6 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.003 | 198.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.003 | 232.4 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.004 | 106.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.004 | 138.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.006 | 129.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.007 | 225.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.009 | 154.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 0.011 | 223.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.014 | 154.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 0.015 | 227.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.015 | 178.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.015 | 225.3 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.016 | 138.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.018 | 255.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.018 | 313.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.020 | 227.3 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.020 | 227.3 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.021 | 134.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.021 | 232.4 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.024 | 231.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.024 | 255.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.025 | 177.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.026 | 255.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.030 | 35.6 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | 0.031 | 138.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.031 | 223.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.033 | 154.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.035 | 134.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.037 | 154.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.037 | 35.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.038 | 35.6 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 0.039 | 231.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.041 | 232.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.042 | 277.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.042 | 249.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.043 | 134.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.043 | 255.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.044 | 284.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.047 | 225.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.048 | 106.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.054 | 106.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.056 | 178.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.056 | 284.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.060 | 134.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.060 | 106.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.061 | 198.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.063 | 180.7 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 1> | 0.066 | 138.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 24 | 0 | -0 | 0 | 0 |
24 | 99 | 0 | 0 | 0 | 0 |
0 | 0 | 2 | 0 | 0 | 0 |
-0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | -0 |
0 | 0 | 0 | 0 | -0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.7 | -2.6 | -0.1 | 1.8 | 0 | 0 |
-2.6 | 10.7 | -0.1 | -1.8 | 0 | 0 |
-0.1 | -0.1 | 561.5 | 0 | 0 | 0 |
1.8 | -1.8 | 0 | 1748.6 | 0 | 0 |
0 | 0 | 0 | 0 | 1748.6 | 3.6 |
0 | 0 | 0 | 0 | 3.6 | 26.5 |
Shear Modulus GV20 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy93.92 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.03 | -0.00 | 0.00 |
-0.00 | 7.03 | 0.00 |
0.00 | 0.00 | 3.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.14 | -0.00 | 0.00 |
-0.00 | 16.14 | 0.00 |
0.00 | 0.00 | 3.43 |
Polycrystalline dielectric constant
εpoly∞
5.77
|
Polycrystalline dielectric constant
εpoly
11.91
|
Refractive Index n2.40 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2423 | 0.001 | 3 |
TiNbS4 (mp-34289) | 0.2800 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.2124 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.2200 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1415 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6660 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6757 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.6856 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.6996 | 0.065 | 4 |
NaLa6OsI12 (mp-569905) | 0.5664 | 0.000 | 4 |
MgI2 (mp-23205) | 0.0631 | 0.000 | 2 |
FeCl2 (mp-23229) | 0.0302 | 0.324 | 2 |
GeI2 (mp-27922) | 0.0545 | 0.000 | 2 |
HfS2 (mp-985829) | 0.0675 | 0.000 | 2 |
MnI2 (mp-28013) | 0.0583 | 0.000 | 2 |
Explore more synthesis descriptions for materials of composition SnS2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d S |
Final Energy/Atom-4.4689 eV |
Corrected Energy-14.7336 eV
-14.7336 eV = -13.4067 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)