Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.749 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.206 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. |
Density8.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + W |
Band Gap2.032 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 172.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 271.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 190.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 253.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 140.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 161.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 326.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 290.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 280.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 280.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 281.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 9.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 90.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 90.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 140.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 161.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 199.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 317.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 161.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 317.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 317.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 217.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 326.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 81.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 327.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 117.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 253.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 226.6 |
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 |
---|---|---|---|
TiMn2O6 (mp-775831) | 0.2726 | 0.085 | 3 |
Mn3CuO8 (mp-771841) | 0.2894 | 0.062 | 3 |
Mn2FeO6 (mp-775033) | 0.2779 | 0.139 | 3 |
Mn3VO8 (mp-771844) | 0.2802 | 0.133 | 3 |
CrSbO4 (mp-771809) | 0.1917 | 0.120 | 3 |
CaNiWO6 (mvc-14986) | 0.5904 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5917 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5789 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5788 | 0.082 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.5975 | 0.082 | 4 |
SnO2 (mvc-11686) | 0.1338 | 0.153 | 2 |
PtO2 (mp-617) | 0.1157 | 0.005 | 2 |
PtO2 (mp-7868) | 0.0754 | 0.005 | 2 |
MoO2 (mp-25571) | 0.0791 | 0.246 | 2 |
WO2 (mvc-11458) | 0.0616 | 0.206 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.4481 eV |
Corrected Energy-28.0999 eV
-28.0999 eV = -22.3444 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 1.4046 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)