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-0.093 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.223 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. |
Density1.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPI2 + H4C + PCl3 + H4NCl + P + C |
Band Gap2.359 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 136.8 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 136.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 136.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 127.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 254.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 186.8 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 136.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 254.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 136.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 136.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 136.8 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 136.8 |
C (mp-48) | <0 0 1> | <0 1 0> | 136.8 |
GaSb (mp-1156) | <1 1 1> | <0 1 0> | 136.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 136.8 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 136.8 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 136.8 |
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 |
---|---|---|---|
H4N2O3 (mp-24834) | 0.7417 | 0.160 | 3 |
H4C5O2 (mp-995218) | 0.7227 | 0.235 | 3 |
H4N2O3 (mp-707104) | 0.6726 | 0.170 | 3 |
H5(NO)3 (mp-555516) | 0.7456 | 0.283 | 3 |
H13(C5N)2 (mp-605048) | 0.5335 | 0.146 | 3 |
H9C8NO2 (mp-998880) | 0.3827 | 0.145 | 4 |
H8C3N2O (mp-559139) | 0.5474 | 0.093 | 4 |
H9C3N3O2 (mp-556151) | 0.4673 | 0.080 | 4 |
H5C2NO (mp-697242) | 0.5726 | 0.057 | 4 |
LiH2CO3 (mp-644256) | 0.5394 | 0.455 | 4 |
HC (mp-995197) | 0.6644 | 0.109 | 2 |
HC5N3(OF4)2 (mp-707177) | 0.5524 | 0.050 | 5 |
H7CSN3O4 (mp-735063) | 0.5115 | 0.034 | 5 |
BH10C2N5O3 (mp-734069) | 0.5936 | 0.011 | 5 |
TlH12C4Br4N5 (mp-568282) | 0.5761 | 0.136 | 5 |
PH9C(NO)4 (mp-604964) | 0.5963 | 0.070 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.6167 | 0.018 | 6 |
Cu2H26C6S7N12O5 (mp-774726) | 0.5245 | 0.036 | 6 |
PH7CN3O3F (mp-555080) | 0.4612 | 0.013 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.5845 | 0.050 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.4669 | 0.044 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.5459 | 0.405 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.6629 | 0.382 | 7 |
KPH5C2SN3O4 (mp-722316) | 0.7136 | 0.059 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.7391 | 0.343 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.6773 | 0.079 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H C I N Cl |
Final Energy/Atom-6.2005 eV |
Corrected Energy-942.4732 eV
-942.4732 eV = -942.4732 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)