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-2.147 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.965 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 112.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 281.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 336.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 336.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 336.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 275.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 275.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 243.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 224.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 275.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 187.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 367.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 260.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 336.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 187.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 328.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 328.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 243.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 173.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 336.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 214.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 140.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 214.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 281.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 214.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 234.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 234.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 244.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 367.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 140.7 |
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.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: O Rb_sv Mo_pv In_d |
Final Energy/Atom-6.5046 eV |
Corrected Energy-90.7358 eV
-90.7358 eV = -78.0555 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 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)