Final Magnetic Moment0.001 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-2.066 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density5.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO2 |
Band Gap1.501 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.002 | 32.9 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.011 | 237.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.014 | 32.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.018 | 180.5 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 0> | 0.018 | 178.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.019 | 178.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.020 | 185.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.027 | 336.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.028 | 82.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.028 | 294.1 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 0.032 | 315.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.034 | 65.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.037 | 197.5 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.042 | 230.5 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.043 | 118.8 |
WS2 (mp-224) | <1 1 1> | <1 0 1> | 0.047 | 315.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.054 | 294.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.055 | 230.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.056 | 32.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.058 | 148.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.059 | 16.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.061 | 315.9 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.062 | 315.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.064 | 148.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 1> | 0.065 | 308.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.072 | 131.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.080 | 214.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.083 | 230.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.086 | 312.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.092 | 345.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.099 | 312.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.110 | 126.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.117 | 279.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.119 | 230.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.119 | 210.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.122 | 312.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.123 | 16.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.123 | 16.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.123 | 378.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 0.124 | 315.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.127 | 252.1 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.132 | 279.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.141 | 65.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.144 | 164.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.145 | 126.1 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.146 | 214.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.147 | 345.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.159 | 294.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.172 | 230.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.186 | 296.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
267 | 63 | 104 | 0 | 0 | 0 |
63 | 267 | 104 | 0 | 0 | 0 |
104 | 104 | 191 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -0.1 | -2.5 | 0 | -0.0 | 0.0 |
-0.1 | 4.8 | -2.5 | 0 | -0.0 | 0.0 |
-2.5 | -2.5 | 8.0 | 0 | 0.0 | -0.0 |
0 | 0 | 0 | 25.4 | 0 | 0 |
-0.0 | -0.0 | 0.0 | 0 | 25.4 | -0.0 |
0.0 | 0.0 | -0.0 | 0 | -0.0 | 27.7 |
Shear Modulus GV53 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR140 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH140 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiNbO4 (mp-755302) | 0.1659 | 0.054 | 3 |
TiVO4 (mp-780818) | 0.1599 | 0.043 | 3 |
TiFeO4 (mp-773534) | 0.1746 | 0.103 | 3 |
Ti15NbO32 (mp-1099073) | 0.1835 | 0.004 | 3 |
TiMnO4 (mp-775296) | 0.1671 | 0.053 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.4640 | 0.081 | 4 |
LiV(OF)2 (mp-764229) | 0.5345 | 0.026 | 4 |
AlV(WO4)2 (mvc-704) | 0.5536 | 0.014 | 4 |
AlFe(WO4)2 (mvc-836) | 0.5611 | 0.266 | 4 |
TaAl(WO4)2 (mvc-640) | 0.5673 | 0.088 | 4 |
K2O (mp-684904) | 0.1132 | 0.040 | 2 |
ZrO2 (mp-754403) | 0.1666 | 0.015 | 2 |
FeO2 (mp-25517) | 0.0583 | 0.477 | 2 |
TeN2 (mvc-13772) | 0.1110 | 1.075 | 2 |
TiO2 (mp-390) | 0.1128 | 0.006 | 2 |
Explore more synthesis descriptions for materials of composition SnO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d O |
Final Energy/Atom-6.2276 eV |
Corrected Energy-40.1748 eV
-40.1748 eV = -37.3656 eV (uncorrected energy) - 2.8092 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)