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-3.526 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density8.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO2 + HfO2 |
Band Gap3.637 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 MauguinP2 [3] |
HallP 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 0.002 | 283.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.002 | 255.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 0.008 | 208.4 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.012 | 166.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.014 | 245.0 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.017 | 208.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.020 | 199.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.021 | 199.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.022 | 141.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.025 | 128.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 0.030 | 180.4 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.032 | 128.9 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.034 | 141.8 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.036 | 38.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.043 | 232.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.053 | 56.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.054 | 166.7 |
CsI (mp-614603) | <1 0 0> | <0 1 1> | 0.054 | 306.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 0.058 | 229.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.063 | 368.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.072 | 125.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.074 | 198.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.086 | 85.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.088 | 199.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 0.090 | 335.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.096 | 166.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.096 | 141.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 0.125 | 245.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.129 | 85.1 |
Au (mp-81) | <1 0 0> | <0 1 1> | 0.137 | 191.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.150 | 141.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.153 | 206.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.160 | 125.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.166 | 250.0 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.168 | 191.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.171 | 198.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.175 | 199.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.178 | 51.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.179 | 98.0 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.180 | 151.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.181 | 291.7 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 1 0> | 0.182 | 159.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.192 | 151.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 0.199 | 306.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.201 | 151.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.202 | 151.7 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.202 | 141.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 0.209 | 153.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.210 | 91.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.214 | 180.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
301 | 91 | 157 | 0 | 2 | 0 |
91 | 255 | 160 | 0 | 11 | 0 |
157 | 160 | 281 | 0 | 2 | 0 |
0 | 0 | 0 | 99 | 0 | 4 |
2 | 11 | 2 | 0 | 101 | 0 |
0 | 0 | 0 | 4 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | 0 | -2.6 | 0 | 0 | 0 |
0 | 6.1 | -3.5 | 0 | -0.6 | 0 |
-2.6 | -3.5 | 7 | 0 | 0.3 | 0 |
0 | 0 | 0 | 10.1 | 0 | -0.6 |
0 | -0.6 | 0.3 | 0 | 10 | 0 |
0 | 0 | 0 | -0.6 | 0 | 16 |
Shear Modulus GV81 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR179 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH181 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.31 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.07527 | 0.00000 | -0.14593 |
-0.07919 | -0.01435 | -0.03713 | 0.00000 | -0.11030 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.29885 | 0.00000 | -0.37312 |
Piezoelectric Modulus ‖eij‖max0.48319 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
6.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.78 | 0.00 | -0.01 |
0.00 | 4.47 | 0.00 |
-0.01 | 0.00 | 4.62 |
Dielectric Tensor εij (total) |
||
---|---|---|
21.43 | 0.00 | 1.00 |
0.00 | 18.05 | 0.00 |
1.00 | 0.00 | 20.11 |
Polycrystalline dielectric constant
εpoly∞
4.62
|
Polycrystalline dielectric constant
εpoly
19.86
|
Refractive Index n2.15 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaGaO4 (mp-753378) | 0.1724 | 0.036 | 3 |
TaFeO4 (mp-39933) | 0.2238 | 0.036 | 3 |
TaFeO4 (mp-769889) | 0.2107 | 0.003 | 3 |
ScTaO4 (mp-558781) | 0.2550 | 0.000 | 3 |
TaFeO4 (mp-694839) | 0.2278 | 0.036 | 3 |
AlV(WO4)2 (mvc-704) | 0.2754 | 0.014 | 4 |
YCr(WO4)2 (mvc-807) | 0.3158 | 0.059 | 4 |
AlFe(WO4)2 (mvc-836) | 0.2920 | 0.069 | 4 |
TaAl(WO4)2 (mvc-640) | 0.2855 | 0.088 | 4 |
MnAl(WO4)2 (mvc-648) | 0.3099 | 0.062 | 4 |
MnF2 (mp-622966) | 0.1848 | 0.009 | 2 |
MgH2 (mp-23711) | 0.1400 | 0.001 | 2 |
PbO2 (mp-20633) | 0.2237 | 0.006 | 2 |
MnF2 (mp-556585) | 0.1683 | 0.009 | 2 |
SnO2 (mp-12978) | 0.2132 | 0.018 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Sn_d O |
Final Energy/Atom-9.1798 eV |
Corrected Energy-115.7759 eV
-115.7759 eV = -110.1576 eV (uncorrected energy) - 5.6183 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)