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-0.778 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. |
Density4.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.111 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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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] |
---|---|---|---|---|
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.001 | 203.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.002 | 125.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.003 | 321.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.003 | 46.0 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 0.005 | 98.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 0.008 | 46.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 0.009 | 184.0 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.011 | 203.2 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.017 | 203.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.018 | 152.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.018 | 152.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.019 | 205.6 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.023 | 212.5 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 0.025 | 203.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.027 | 205.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 0.028 | 203.2 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.029 | 138.0 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.032 | 137.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.032 | 232.4 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 0.033 | 203.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.033 | 230.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.037 | 303.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.038 | 253.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.041 | 230.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.041 | 203.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.041 | 125.1 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 1 0> | 0.041 | 230.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.045 | 253.9 |
Al (mp-134) | <1 0 0> | <0 1 1> | 0.045 | 49.4 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.047 | 214.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.047 | 274.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.049 | 152.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 0.050 | 98.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.053 | 357.5 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.054 | 230.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.055 | 230.0 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 0.056 | 184.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.058 | 214.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 0.059 | 49.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.059 | 143.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.059 | 230.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 0.061 | 98.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.062 | 152.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.063 | 253.9 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 0.066 | 184.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.070 | 203.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.073 | 203.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.075 | 321.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.075 | 214.5 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 0.075 | 98.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
29 | 12 | 27 | 0 | 0 | 0 |
12 | 37 | 10 | 0 | 0 | 0 |
27 | 10 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
58.3 | -13.6 | -19.8 | 0 | 0 | 0 |
-13.6 | 31.2 | 0.7 | 0 | 0 | 0 |
-19.8 | 0.7 | 21.3 | 0 | 0 | 0 |
0 | 0 | 0 | 55.5 | 0 | 0 |
0 | 0 | 0 | 0 | 34.2 | 0 |
0 | 0 | 0 | 0 | 0 | 55.5 |
Shear Modulus GV19 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR22 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy1.57 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.62 | 0.00 | 0.00 |
0.00 | 12.64 | 0.00 |
0.00 | 0.00 | 14.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
26.70 | 0.00 | 0.00 |
0.00 | 24.45 | 0.00 |
0.00 | 0.00 | 37.65 |
Polycrystalline dielectric constant
εpoly∞
13.14
|
Polycrystalline dielectric constant
εpoly
29.60
|
Refractive Index n3.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GeSe (mp-700) | 0.3472 | 0.041 | 2 |
GeTe (mp-628781) | 0.6936 | 0.114 | 2 |
GeS (mp-2242) | 0.4791 | 0.000 | 2 |
GeTe (mp-1080459) | 0.2296 | 0.053 | 2 |
SnSe (mp-691) | 0.3849 | 0.003 | 2 |
Explore more synthesis descriptions for materials of composition SnS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d S |
Final Energy/Atom-4.5107 eV |
Corrected Energy-38.7393 eV
-38.7393 eV = -36.0855 eV (uncorrected energy) - 2.6538 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)