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-0.794 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density4.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnS + SnS2 |
Band Gap0.857 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] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.001 | 326.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.002 | 138.4 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.002 | 246.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.003 | 138.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 0.009 | 260.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.010 | 176.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 0.012 | 274.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 0.013 | 260.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.014 | 282.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.015 | 282.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.015 | 133.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 0.017 | 274.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.019 | 246.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.019 | 144.6 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.020 | 109.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.020 | 246.7 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 0.026 | 326.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.031 | 211.5 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 0.031 | 260.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.032 | 246.7 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 0.034 | 274.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.035 | 246.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.040 | 246.7 |
TiO2 (mp-390) | <1 0 1> | <0 1 1> | 0.043 | 195.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.044 | 352.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 0.044 | 246.7 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 0.046 | 274.3 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 0.047 | 260.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.047 | 317.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.048 | 282.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.048 | 246.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.050 | 352.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.050 | 352.5 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.052 | 138.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.052 | 282.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.053 | 317.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.054 | 317.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.055 | 352.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.058 | 195.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.058 | 317.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.059 | 141.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.065 | 317.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.067 | 133.8 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 0.071 | 274.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.073 | 317.2 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.073 | 329.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.075 | 317.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 1> | 0.077 | 326.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.079 | 329.1 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.079 | 329.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
20 | 8 | 15 | 0 | 0 | 0 |
8 | 18 | 11 | 0 | 0 | 0 |
15 | 11 | 77 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
65.1 | -24.3 | -8.7 | 0 | 0 | 0 |
-24.3 | 71.4 | -5.8 | 0 | 0 | 0 |
-8.7 | -5.8 | 15.4 | 0 | 0 | 0 |
0 | 0 | 0 | 114.7 | 0 | 0 |
0 | 0 | 0 | 0 | 53.6 | 0 |
0 | 0 | 0 | 0 | 0 | 98.9 |
Shear Modulus GV13 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy2.26 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrSbS3 (mp-9130) | 0.3324 | 0.000 | 3 |
HfSnS3 (mp-8725) | 0.3182 | 0.000 | 3 |
ZrSnS3 (mp-17324) | 0.3415 | 0.000 | 3 |
HfPbS3 (mp-22147) | 0.3973 | 0.005 | 3 |
CrSbSe3 (mp-15236) | 0.3283 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.6284 | 0.176 | 4 |
Li2NbOF5 (mp-755505) | 0.6109 | 0.008 | 4 |
SrLa6OsI12 (mp-567419) | 0.4954 | 0.000 | 4 |
Li2NbOF5 (mp-756639) | 0.6310 | 0.010 | 4 |
NaLa6OsI12 (mp-569905) | 0.5826 | 0.000 | 4 |
VO2 (mvc-12615) | 0.6130 | 0.158 | 2 |
Tl2S (mp-667) | 0.5844 | 0.001 | 2 |
Nb2C (mp-569989) | 0.6028 | 0.000 | 2 |
CrTe3 (mp-540922) | 0.5367 | 0.013 | 2 |
CrS2 (mvc-15) | 0.5748 | 0.029 | 2 |
LaMnZnFeO6 (mvc-8951) | 0.7123 | 0.178 | 5 |
LaZnCrSnO6 (mvc-9868) | 0.7383 | 0.166 | 5 |
LaZnCrWO6 (mvc-9890) | 0.6671 | 0.213 | 5 |
NaLiV(OF)2 (mp-764851) | 0.7307 | 0.078 | 5 |
LaZnFeCoO6 (mvc-9020) | 0.7306 | 0.387 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d S |
Final Energy/Atom-4.4816 eV |
Corrected Energy-97.5937 eV
-97.5937 eV = -89.6322 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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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)