Final Magnetic Moment0.006 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-1.503 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.298 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 MauguinP31 [144] |
HallP 31 |
Point Group3 |
Crystal Systemtrigonal |
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 1 0> | <1 0 0> | 88.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 88.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 264.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 264.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 107.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 88.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 107.5 |
C (mp-48) | <1 0 0> | <1 1 0> | 152.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 88.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 215.1 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 88.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 264.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 264.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 176.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 264.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 264.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.5 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 88.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 176.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 107.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 139.1 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 88.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 88.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 88.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 107.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 88.3 |
Si (mp-149) | <1 1 0> | <1 0 0> | 88.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 264.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 264.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 264.8 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 107.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 264.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 88.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 107.5 |
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 |
---|---|---|---|
TlNO3 (mp-5915) | 0.4085 | 0.000 | 3 |
CsCO2 (mp-555131) | 0.5085 | 0.000 | 3 |
TlNO3 (mp-557704) | 0.4189 | 0.004 | 3 |
RbCO2 (mp-555512) | 0.5960 | 0.000 | 3 |
RbNO3 (mp-5073) | 0.3410 | 0.000 | 3 |
CeCO3F (mp-20288) | 0.6314 | 0.000 | 4 |
KC(NO2)3 (mp-557565) | 0.6546 | 0.406 | 4 |
CsAg(NO3)2 (mp-558217) | 0.6152 | 0.000 | 4 |
KC(NO2)2 (mp-555541) | 0.6338 | 0.457 | 4 |
CeCO3F (mp-562145) | 0.6353 | 0.000 | 4 |
BCl2 (mp-23316) | 0.7384 | 0.116 | 2 |
Ba2GdC2(O2F)3 (mp-8986) | 0.7218 | 0.000 | 5 |
Ba2YC2(O2F)3 (mp-8985) | 0.7244 | 0.000 | 5 |
KSbN(OF)3 (mp-556904) | 0.6383 | 0.050 | 5 |
Cs3Sb2N3(O3F2)3 (mp-622000) | 0.6854 | 0.039 | 5 |
Ba5B3CNO9 (mp-560326) | 0.6899 | 0.023 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv N O |
Final Energy/Atom-5.8204 eV |
Corrected Energy-280.8782 eV
-280.8782 eV = -261.9164 eV (uncorrected energy) - 18.9618 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)