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-1.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S(NO2)2 + ZnCO3 + ZnC2(N2O)4 + HCNO + ZnS + CO2 |
Band Gap4.624 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 |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 284.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 284.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 284.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 284.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 170.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 170.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 141.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 141.6 |
Al (mp-134) | <1 1 1> | <1 0 1> | 170.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 189.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 284.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 94.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 189.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 189.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 170.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 141.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 284.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 170.4 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 170.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 189.5 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 189.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 284.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 189.5 |
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 |
---|---|---|---|
H4N2O3 (mp-24834) | 0.5017 | 0.160 | 3 |
H4N2O3 (mp-23790) | 0.5809 | 0.190 | 3 |
H4N2O3 (mp-707104) | 0.4133 | 0.170 | 3 |
H4N2O3 (mp-632734) | 0.5799 | 0.166 | 3 |
Mg4N6O19 (mp-779162) | 0.5415 | 0.096 | 3 |
H8C3N2O (mp-559139) | 0.6204 | 0.093 | 4 |
Sn2PCO6 (mp-559291) | 0.5365 | 0.028 | 4 |
H7C(NO)3 (mp-557248) | 0.6220 | 0.398 | 4 |
HgC2O2F3 (mp-558982) | 0.6195 | 0.127 | 4 |
H5CNO2 (mp-555229) | 0.5590 | 0.049 | 4 |
C2F (mp-683965) | 0.6428 | 0.243 | 2 |
HC (mp-995197) | 0.5991 | 0.109 | 2 |
C7F3 (mp-645316) | 0.6723 | 0.259 | 2 |
CF2 (mp-559432) | 0.6699 | 0.245 | 2 |
C37F21 (mp-555948) | 0.6440 | 0.233 | 2 |
BH6CN3F4 (mp-862539) | 0.4781 | 0.000 | 5 |
B3H60C16(NO)12 (mp-677715) | 0.5010 | 0.123 | 5 |
CrH18C5(NO)4 (mp-868120) | 0.5143 | 0.174 | 5 |
ReH6CN3O4 (mp-974606) | 0.3754 | 0.012 | 5 |
HC5N3(OF4)2 (mp-707177) | 0.5579 | 0.050 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.3913 | 0.018 | 6 |
Li2H12C3SN6O7 (mp-722272) | 0.3794 | 0.000 | 6 |
SnH4C2NO4F (mp-561270) | 0.4964 | 0.052 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.4131 | 0.050 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.5451 | 0.044 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.4003 | 0.405 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.5771 | 0.382 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.7052 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6838 | 0.343 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn H C S N O |
Final Energy/Atom-5.8655 eV |
Corrected Energy-377.5521 eV
-377.5521 eV = -363.6616 eV (uncorrected energy) - 13.8905 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)