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-1.062 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. |
Density8.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrHgO4 + Cr2HgO4 + HgO |
Band Gap1.654 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 1 1> | 198.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 113.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 162.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 162.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 102.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 205.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 113.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 162.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 205.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 153.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 162.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 205.9 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 153.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 205.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 227.8 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 162.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 113.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 205.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 113.9 |
InSb (mp-20012) | <1 1 1> | <0 1 1> | 153.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 126.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 162.9 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 205.9 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 227.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 162.9 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 113.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 162.9 |
C (mp-48) | <1 0 0> | <0 1 1> | 153.5 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 205.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 126.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 205.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 102.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 162.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 252.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 102.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 227.8 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 205.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 162.9 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 162.9 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 162.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 126.2 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 102.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 162.9 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 205.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 162.9 |
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 |
---|---|---|---|
Sb6S2O15 (mp-27229) | 0.6363 | 0.000 | 3 |
Sn4P2O9 (mp-766979) | 0.5985 | 0.026 | 3 |
Hg3SO6 (mp-560316) | 0.6000 | 0.001 | 3 |
Cr2(Bi2O5)3 (mp-542196) | 0.6177 | 0.000 | 3 |
Zn(HO)2 (mp-625230) | 0.6760 | 0.041 | 3 |
H11S2N3O7 (mp-850378) | 0.6327 | 0.020 | 4 |
PH8N3O2 (mp-697683) | 0.6056 | 0.000 | 4 |
H10S(NO)4 (mp-707020) | 0.6440 | 0.123 | 4 |
CrHg3(PbO4)2 (mp-566661) | 0.5749 | 0.000 | 4 |
CrHg(PbO3)2 (mp-566001) | 0.6047 | 0.000 | 4 |
LiBeH5(NF2)2 (mp-721303) | 0.6637 | 0.080 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.6753 | 0.088 | 5 |
VPH7N2O5 (mp-763279) | 0.6971 | 0.030 | 5 |
BePH4NO4 (mp-24473) | 0.6874 | 0.000 | 5 |
Li2SbSO4F3 (mp-769153) | 0.6857 | 0.069 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6952 | 0.053 | 6 |
LiPH4NO3F (mp-720554) | 0.6714 | 0.015 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.7377 | 0.033 | 6 |
P2H19C6I2NCl4 (mp-567256) | 0.7354 | 0.034 | 6 |
RbLiH4S2(NO3)2 (mp-699447) | 0.6504 | 0.053 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.7433 | 0.038 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Hg O |
Final Energy/Atom-4.3710 eV |
Corrected Energy-358.1824 eV
Uncorrected energy = -314.7104 eV
Composition-based energy adjustment (-0.687 eV/atom x 40.0 atoms) = -27.4800 eV
Composition-based energy adjustment (-1.999 eV/atom x 8.0 atoms) = -15.9920 eV
Corrected energy = -358.1824 eV
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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)