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 / Atom0.415 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.415 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + C + Hg |
Band Gap4.751 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 271.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 271.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 294.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 271.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 196.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 294.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 294.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 294.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 294.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 128.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 271.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 181.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 128.1 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 128.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 294.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 294.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 294.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 271.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 98.1 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 181.2 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 271.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 256.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 271.8 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 256.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 271.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 294.4 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 271.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 196.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 294.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 271.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 196.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 271.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 196.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 294.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 294.4 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 271.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 196.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 133.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 271.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 294.4 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 271.8 |
Fe2O3 (mp-24972) | <1 1 0> | <1 1 0> | 128.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 196.3 |
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 |
---|---|---|---|
BaCN2 (mp-28898) | 0.5364 | 0.057 | 3 |
MnHO2 (mp-31929) | 0.6846 | 0.008 | 3 |
W(ClO)2 (mp-32539) | 0.7123 | 0.077 | 3 |
Na2CN2 (mp-541989) | 0.7177 | 0.000 | 3 |
Mo(BrO)2 (mp-1080460) | 0.6953 | 0.034 | 3 |
KC2IN2 (mp-567299) | 0.6892 | 0.473 | 4 |
CdC2(SN)2 (mp-540903) | 0.5633 | 0.177 | 4 |
TlAg(CN)2 (mp-621981) | 0.5416 | 0.253 | 4 |
FeC3SeO3 (mp-616539) | 0.7090 | 0.625 | 4 |
TlAu(CN)2 (mp-569173) | 0.5769 | 0.156 | 4 |
HgN3 (mp-636839) | 0.6935 | 0.277 | 2 |
XeF2 (mp-22885) | 0.7173 | 0.000 | 2 |
KrF2 (mp-558928) | 0.7218 | 0.000 | 2 |
MoO3 (mp-18856) | 0.7230 | 0.000 | 2 |
KHgC2IN2 (mp-568604) | 0.6315 | 0.282 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg C N |
Final Energy/Atom-6.5172 eV |
Corrected Energy-130.3442 eV
-130.3442 eV = -130.3442 eV (uncorrected energy)
|
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)