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-0.774 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH9C6N11 + H3N + Na2CO3 + K2CO3 + C + Pt |
Band Gap1.416 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 270.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 231.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 308.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 270.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 195.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 308.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 90.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 231.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 270.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 270.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 180.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 308.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 308.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 270.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 270.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 180.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 180.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 -1> | 180.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 270.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 270.8 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 231.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 237.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 237.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 180.5 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 308.1 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 237.3 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 180.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 308.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 308.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 270.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 308.1 |
Si (mp-149) | <1 1 0> | <0 1 0> | 308.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 270.8 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 90.3 |
C (mp-48) | <1 1 0> | <0 1 0> | 308.1 |
C (mp-48) | <1 1 1> | <0 1 0> | 308.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 270.8 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 308.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 231.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 231.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 154.0 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 308.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 270.8 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 308.1 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 308.1 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 308.1 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv H Pt C N O |
Final Energy/Atom-6.2435 eV |
Corrected Energy-253.9551 eV
-253.9551 eV = -249.7414 eV (uncorrected energy) - 4.2137 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)