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-1.540 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInH12S3(NO4)3 + In2H10S3O17 + H2O |
Band Gap3.843 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 MauguinP21 [4] |
HallP 2yb |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 170.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 170.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 117.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 170.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 170.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 203.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 97.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 138.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 138.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 291.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 234.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 291.2 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 152.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 101.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 117.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 117.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 -1> | 138.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 234.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 234.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 117.4 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 -1> | 138.1 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 170.6 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 196.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 170.6 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 203.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 117.4 |
Si (mp-149) | <1 1 0> | <1 0 1> | 170.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 291.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 170.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 101.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 291.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 170.6 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 170.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 291.2 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 291.2 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 291.2 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 194.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 234.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 117.4 |
GaTe (mp-542812) | <1 0 0> | <1 0 -1> | 138.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 203.1 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 170.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge7H18O23 (mp-627442) | 0.5055 | 0.093 | 3 |
Ge7H18O23 (mp-627418) | 0.6535 | 0.110 | 3 |
Re2H4O9 (mp-625238) | 0.7436 | 0.026 | 3 |
GeH12(NF2)4 (mp-707881) | 0.4171 | 0.074 | 4 |
MgP2H12O11 (mp-722397) | 0.4336 | 0.028 | 4 |
MnH10SO9 (mp-541186) | 0.4258 | 0.019 | 4 |
HfP2(H3O5)2 (mp-697913) | 0.4332 | 0.017 | 4 |
CoH8SO8 (mp-744576) | 0.4251 | 0.064 | 4 |
ZnH20S2(NO7)2 (mp-696089) | 0.4201 | 0.016 | 5 |
NaMgP3(H4O5)2 (mp-849748) | 0.4159 | 0.000 | 5 |
MgB2P2H8O13 (mp-542843) | 0.4019 | 0.012 | 5 |
MnAl2P2(HO)18 (mp-763725) | 0.3993 | 0.083 | 5 |
MgFe2P2(HO)18 (mp-25521) | 0.4239 | 0.096 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.5864 | 0.024 | 6 |
InBP2H5NO9 (mp-752709) | 0.5312 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.5743 | 0.052 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.5521 | 0.065 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.5525 | 0.000 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.7346 | 0.050 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6255 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d H S N O |
Final Energy/Atom-5.3788 eV |
Corrected Energy-641.4380 eV
-641.4380 eV = -602.4204 eV (uncorrected energy) - 39.0176 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)