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-0.574 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.584 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. |
Density1.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnH3CNO3 + H5CNO3 + C |
Band Gap0.034 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 MauguinPnna [52] |
Hall-P 2a 2bc |
Point Groupmmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 284.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 134.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 287.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 284.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 284.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 236.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.7 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 134.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 284.2 |
BN (mp-984) | <1 1 0> | <0 1 1> | 134.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 284.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 287.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 191.8 |
BN (mp-984) | <1 1 1> | <0 1 1> | 134.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 236.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 284.2 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 152.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 236.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 284.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 118.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 151.7 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 152.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 284.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 151.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 118.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 118.5 |
C (mp-66) | <1 0 0> | <1 1 0> | 152.4 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 134.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 118.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 134.8 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 134.8 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 151.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 236.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 118.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 284.2 |
C (mp-48) | <1 1 0> | <0 1 1> | 134.8 |
C (mp-48) | <1 1 1> | <0 1 1> | 134.8 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 134.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 191.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 284.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 284.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 284.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 118.5 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 287.7 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 287.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 189.5 |
GaSb (mp-1156) | <1 1 1> | <0 1 1> | 134.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 118.5 |
Cu (mp-30) | <1 1 1> | <0 1 1> | 134.8 |
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 |
---|---|---|---|
H2C3O4 (mp-559232) | 0.6213 | 0.261 | 3 |
H22C10O3 (mp-707412) | 0.5748 | 0.347 | 3 |
HCO (mp-995234) | 0.4788 | 0.265 | 3 |
Be(N3O7)2 (mp-30141) | 0.5191 | 0.055 | 3 |
H5(NO)3 (mp-555516) | 0.5959 | 0.283 | 3 |
H4CN2O (mp-720526) | 0.4870 | 0.134 | 4 |
H9C5NO5 (mp-558863) | 0.4898 | 0.268 | 4 |
P3H4N5Cl4 (mp-705530) | 0.4803 | 0.037 | 4 |
PCN2Cl3 (mp-679969) | 0.4666 | 0.044 | 4 |
H6S(NO2)2 (mp-721268) | 0.4874 | 0.320 | 4 |
ZnH8C4(NO3)2 (mp-655017) | 0.0771 | 0.584 | 5 |
CS3NO2F3 (mp-555016) | 0.5745 | 0.208 | 5 |
P3H22C3N9O11 (mp-720461) | 0.5189 | 0.026 | 5 |
CSN2OF2 (mp-648193) | 0.5525 | 0.200 | 5 |
SbP3C(NCl5)3 (mp-667330) | 0.5524 | 0.188 | 5 |
H8C2SeS2(BrN2)2 (mp-707239) | 0.5548 | 0.109 | 6 |
B2H10C2NClO3 (mp-554977) | 0.5494 | 0.158 | 6 |
PH8C2SNO2 (mp-561476) | 0.5748 | 0.119 | 6 |
B2H10C2NClO3 (mp-554598) | 0.4913 | 0.158 | 6 |
H6C3SN3O2F3 (mp-555728) | 0.5735 | 0.366 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn H C N O |
Final Energy/Atom-5.5965 eV |
Corrected Energy-486.5943 eV
Uncorrected energy = -470.1063 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -486.5943 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)