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-0.350 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.201 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. |
Density9.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW2N3 + 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 207.6 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 194.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 147.0 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 55.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 151.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 223.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 299.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 245.0 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 167.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 226.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 278.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 126.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 160.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 189.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 272.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 245.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 151.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 181.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 214.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 196.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 124.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 241.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 55.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 189.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 166.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 245.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 166.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 63.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 211.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 55.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 278.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 226.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 257.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 223.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 299.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 166.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 332.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 160.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 189.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 272.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 80.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 45.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 116.4 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 194.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 166.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 171.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 214.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiVO4 (mp-780818) | 0.3657 | 0.043 | 3 |
MgWO4 (mp-609151) | 0.2850 | 0.027 | 3 |
TiSnO4 (mp-773864) | 0.3656 | 0.066 | 3 |
TiCrO4 (mp-773450) | 0.3516 | 0.071 | 3 |
SnBiO4 (mp-754839) | 0.3735 | 0.089 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.4966 | 0.081 | 4 |
CaNiWO6 (mvc-14986) | 0.5293 | 0.303 | 4 |
LiVOF3 (mp-764787) | 0.5363 | 0.017 | 4 |
LiV3O5F3 (mp-764776) | 0.4969 | 0.047 | 4 |
LiV(OF)2 (mp-764229) | 0.3892 | 0.026 | 4 |
K2O (mp-684904) | 0.3484 | 0.040 | 2 |
ZrO2 (mp-754403) | 0.2977 | 0.015 | 2 |
TeN2 (mvc-13772) | 0.3389 | 1.075 | 2 |
SnO2 (mp-755071) | 0.3527 | 0.057 | 2 |
TiO2 (mp-390) | 0.3434 | 0.006 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv N |
Final Energy/Atom-9.9705 eV |
Corrected Energy-59.8233 eV
-59.8233 eV = -59.8233 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)