Final Magnetic Moment0.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.609 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.155 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. |
Density1.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4CN2O + H6C(NO)2 + CS14 + Ni3S4 + H8S5N2 + C |
Band Gap1.289 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si2H2O3 (mp-627314) | 0.7128 | 0.596 | 3 |
H2NO2 (mp-28349) | 0.7439 | 0.207 | 3 |
H9C8NO2 (mp-998880) | 0.7333 | 0.145 | 4 |
CuH2(CO2)2 (mp-655052) | 0.6809 | 0.337 | 4 |
H9C2(NO)3 (mp-583606) | 0.7312 | 0.414 | 4 |
Cu2H4C4N3O (mp-686268) | 0.6976 | 0.720 | 5 |
BH10C2N5O3 (mp-734069) | 0.5547 | 0.011 | 5 |
ZnH3CNO3 (mp-604229) | 0.7064 | 0.000 | 5 |
ZnH8C4(NO3)2 (mp-601243) | 0.7094 | 0.584 | 5 |
B3H12CN4O (mp-699467) | 0.6021 | 0.490 | 5 |
NiH18C4S6(N2O)4 (mp-744395) | 0.6076 | 0.095 | 6 |
Sn2As2H22C7(ClO2)2 (mp-684698) | 0.6064 | 0.608 | 6 |
CuH20C2S3(NO)8 (mp-696200) | 0.6717 | 0.154 | 6 |
KPH5C2SN3O4 (mp-722316) | 0.6435 | 0.058 | 7 |
KPH5C2S2(NO)3 (mp-541083) | 0.7039 | 0.077 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.6207 | 0.078 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H C S N O |
Final Energy/Atom-5.4938 eV |
Corrected Energy-934.2149 eV
Uncorrected energy = -900.9869 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -934.2149 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)