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-0.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density9.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgO |
Band Gap1.265 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/m [11] |
Hall-P 2yb |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 317.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 274.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 216.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 198.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 250.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 196.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 196.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 190.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 117.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 216.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 190.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 232.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 150.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 250.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 198.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 330.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 330.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 274.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 129.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 317.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 190.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 173.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 274.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 196.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 190.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 129.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 216.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 196.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 196.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 216.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 196.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 59.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 200.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 216.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 317.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.2 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 309.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 313.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 250.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 176.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 117.7 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.67 | 0.00 | 0.01 |
0.00 | 7.00 | 0.06 |
0.01 | 0.06 | 5.23 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.49 | 0.00 | 0.03 |
0.00 | 10.00 | -0.01 |
0.03 | -0.01 | 6.70 |
Polycrystalline dielectric constant
εpoly∞
5.63
|
Polycrystalline dielectric constant
εpoly
10.06
|
Refractive Index n2.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HgO (mp-7826) | 0.1946 | 0.001 | 2 |
HgS (mp-634) | 0.3741 | 0.004 | 2 |
HgO (mp-1224) | 0.1326 | 0.000 | 2 |
HgO (mp-1077107) | 0.2078 | 0.002 | 2 |
HgS (mp-9252) | 0.3746 | 0.004 | 2 |
Explore more synthesis descriptions for materials of composition HgO.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg O |
Final Energy/Atom-2.9199 eV |
Corrected Energy-52.3361 eV
-52.3361 eV = -46.7178 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)