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-0.640 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density1.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP4N3Cl11 + C6N7Cl3 + PNCl2 |
Band Gap3.622 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 189.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 156.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 156.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 156.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 183.0 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 156.3 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 156.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 156.3 |
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 |
---|---|---|---|
HCO (mp-995234) | 0.3587 | 0.266 | 3 |
Be(N3O7)2 (mp-30141) | 0.5560 | 0.057 | 3 |
P6N7Cl9 (mp-650015) | 0.4843 | 0.002 | 3 |
S7(N3O4)2 (mp-28474) | 0.5185 | 0.234 | 3 |
C4O5F6 (mp-556192) | 0.5586 | 0.132 | 3 |
P2CN3Cl5 (mp-662643) | 0.4157 | 0.049 | 4 |
PC2N3Cl4 (mp-567741) | 0.4411 | 0.056 | 4 |
H9C5NO5 (mp-558863) | 0.4043 | 0.270 | 4 |
P3H4N5Cl4 (mp-705530) | 0.5022 | 0.038 | 4 |
AlC3(NCl2)3 (mp-607454) | 0.4895 | 0.000 | 4 |
ZnH8C4(NO3)2 (mp-655017) | 0.4613 | 0.576 | 5 |
B5H12C2NO10 (mp-723094) | 0.6112 | 0.021 | 5 |
ZnH8C4(NO3)2 (mp-601243) | 0.4666 | 0.576 | 5 |
P5H5N6(Cl4O)2 (mp-707469) | 0.6144 | 0.021 | 5 |
CSN2OF2 (mp-648193) | 0.4450 | 0.190 | 5 |
B2H10C2NClO3 (mp-554977) | 0.6939 | 0.158 | 6 |
NaH18C9I(NO)3 (mp-720100) | 0.7109 | 0.583 | 6 |
B2H10C2NClO3 (mp-554598) | 0.5922 | 0.157 | 6 |
PH10C3N2O4F (mp-558845) | 0.6127 | 0.134 | 6 |
H6C3SN3O2F3 (mp-555728) | 0.5963 | 0.371 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P C N Cl |
Final Energy/Atom-5.5404 eV |
Corrected Energy-620.5206 eV
-620.5206 eV = -620.5206 eV (uncorrected energy)
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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)