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-0.717 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + HgI2 + H4IN |
Band Gap1.444 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 261.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 261.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 140.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 107.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 174.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 107.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 107.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 202.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 140.9 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 173.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 174.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 202.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 133.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 261.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 261.5 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 173.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 261.5 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 261.5 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 173.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 174.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 107.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 215.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 107.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 107.9 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 173.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 261.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 107.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 107.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 261.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 215.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 107.9 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 261.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 87.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 107.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 261.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 107.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 261.5 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 261.5 |
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 |
---|---|---|---|
H22C10O3 (mp-707910) | 0.5749 | 0.075 | 3 |
Sb6S2O15 (mp-27229) | 0.6353 | 0.000 | 3 |
PH4N3 (mp-28892) | 0.5690 | 0.000 | 3 |
SnSO4 (mp-645774) | 0.6537 | 0.002 | 3 |
Li3BH6 (mp-655001) | 0.4313 | 0.291 | 3 |
PH5(NO2)2 (mp-721442) | 0.5736 | 0.447 | 4 |
H8S2N2O5 (mp-706653) | 0.5708 | 0.075 | 4 |
PH3CS3 (mp-559616) | 0.5909 | 0.021 | 4 |
H6S(NO2)2 (mp-697666) | 0.5652 | 0.113 | 4 |
BeH8(NF2)2 (mp-24614) | 0.5280 | 0.000 | 4 |
H34C19 (mp-866659) | 0.6364 | 0.060 | 2 |
H34C19 (mp-30168) | 0.6723 | 0.055 | 2 |
HgTe3H12C4N (mp-698518) | 0.5282 | 0.101 | 5 |
CoH16C4(NCl2)2 (mp-568314) | 0.5291 | 0.051 | 5 |
MnH21C7S3N (mp-557785) | 0.5401 | 0.118 | 5 |
RbH4SNO4 (mp-555770) | 0.5631 | 0.005 | 5 |
Hg2H12C4I5N (mp-605752) | 0.5143 | 0.076 | 5 |
CoH32C8S4(NO5)2 (mp-656153) | 0.5303 | 0.436 | 6 |
AlH14C4NOF4 (mp-572874) | 0.6090 | 0.180 | 6 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.5683 | 0.057 | 6 |
TeH12AuC4S3N (mp-560718) | 0.6250 | 0.098 | 6 |
FeGe4H24C8(S5N)2 (mp-736330) | 0.5062 | 0.083 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.6491 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg H I N O |
Final Energy/Atom-3.7595 eV |
Corrected Energy-91.6322 eV
-91.6322 eV = -90.2277 eV (uncorrected energy) - 1.4046 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)