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 / Atom1.075 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.075 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. |
Density6.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe + N2 |
Band Gap0.000 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 308.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 308.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 208.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 176.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 195.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 220.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 208.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 277.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 300.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 228.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 81.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 82.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 156.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 265.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 244.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 173.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 327.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 220.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 277.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 146.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 228.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 308.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 220.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 228.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 114.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 57.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 260.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 352.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 211.9 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 57.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 326.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 114.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 244.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 204.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 261.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 81.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 146.7 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 199.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiNbO4 (mp-755302) | 0.2050 | 0.054 | 3 |
TiVO4 (mp-780818) | 0.2113 | 0.043 | 3 |
TiFeO4 (mp-773534) | 0.2108 | 0.103 | 3 |
MnSbO4 (mp-774143) | 0.2053 | 0.064 | 3 |
TiMnO4 (mp-775296) | 0.2010 | 0.053 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.4681 | 0.081 | 4 |
LiV(OF)2 (mp-764229) | 0.5287 | 0.026 | 4 |
AlV(WO4)2 (mvc-704) | 0.5350 | 0.014 | 4 |
AlFe(WO4)2 (mvc-836) | 0.5449 | 0.266 | 4 |
TaAl(WO4)2 (mvc-640) | 0.5442 | 0.088 | 4 |
K2O (mp-684904) | 0.1093 | 0.040 | 2 |
ZrO2 (mp-754403) | 0.2148 | 0.015 | 2 |
FeO2 (mp-25517) | 0.1041 | 0.477 | 2 |
SnO2 (mp-755071) | 0.1110 | 0.057 | 2 |
TiO2 (mp-390) | 0.1792 | 0.006 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te N |
Final Energy/Atom-5.2740 eV |
Corrected Energy-31.6437 eV
-31.6437 eV = -31.6437 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)