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-1.412 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.422 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 150.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 285.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 342.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 342.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 171.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 285.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 114.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 228.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 342.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 228.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 285.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 285.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 150.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 228.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 342.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 146.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 171.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 145.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 285.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 57.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 171.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 228.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 285.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 342.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 228.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 342.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 342.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 228.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 285.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 285.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 285.6 |
C (mp-66) | <1 1 0> | <1 0 -1> | 145.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 285.6 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 150.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 171.3 |
LaF3 (mp-905) | <1 0 1> | <1 0 -1> | 145.7 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 161.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 171.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 171.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 285.6 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 342.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 228.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 285.6 |
Si (mp-149) | <1 0 0> | <0 1 0> | 150.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 228.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 285.6 |
Si (mp-149) | <1 1 0> | <1 0 0> | 171.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 228.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 57.1 |
C (mp-48) | <1 1 1> | <1 0 0> | 228.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H8(NO2)3 (mp-676050) | 0.7285 | 0.715 | 3 |
H2SO4 (mp-625474) | 0.6811 | 0.056 | 3 |
HClO4 (mp-706301) | 0.7363 | 0.019 | 3 |
PSN9 (mp-1020739) | 0.5879 | 0.281 | 3 |
H7NF4 (mp-28123) | 0.7070 | 0.000 | 3 |
SIO3F (mp-23598) | 0.6011 | 0.000 | 4 |
HS2IO8 (mp-765597) | 0.5531 | 0.000 | 4 |
H14C4NF3 (mp-601774) | 0.6299 | 0.098 | 4 |
SXeO3F2 (mp-561117) | 0.4792 | 0.089 | 4 |
H3SNO3 (mp-757595) | 0.5691 | 0.078 | 4 |
PH5NO3F (mp-759962) | 0.6819 | 0.000 | 5 |
KPH3O3F (mp-706608) | 0.7138 | 0.010 | 5 |
RbPHO3F (mp-677138) | 0.6323 | 0.024 | 5 |
PH10C2NO4 (mp-556431) | 0.6863 | 0.064 | 5 |
PH5NO3F (mp-24712) | 0.6842 | 0.003 | 5 |
ZnP2H15C4NO8 (mp-849786) | 0.5527 | 0.066 | 6 |
H8C3SN(OF)3 (mp-23777) | 0.7463 | 0.245 | 6 |
PH9AuC3ClO3 (mp-555921) | 0.6036 | 0.155 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S N O |
Final Energy/Atom-5.9258 eV |
Corrected Energy-248.8241 eV
-248.8241 eV = -225.1792 eV (uncorrected energy) - 23.6449 eV (MP Anion Correction)
|
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)