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 OrderingNon-magnetic |
Formation Energy / Atom-1.825 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density7.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrN |
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 MauguinP3m1 [164] |
Hall-P 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] |
|---|---|---|---|
| C (mp-48) | <0 0 1> | <0 0 1> | 35.7 |
| C (mp-48) | <1 0 0> | <1 1 1> | 159.7 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 70.8 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 153.3 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 265.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 8.9 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 138.7 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 141.6 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 205.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.4 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 153.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 141.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 218.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 53.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 223.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 61.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 92.0 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 247.8 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 62.4 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 158.6 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 257.7 |
| CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 127.7 |
| CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 122.6 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 257.7 |
| CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 247.8 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 177.0 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 222.9 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 222.9 |
| Ni (mp-23) | <1 1 0> | <1 1 1> | 191.6 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 62.4 |
| GaSe (mp-1943) | <1 0 1> | <1 0 1> | 138.7 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 62.4 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 159.7 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 265.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 62.4 |
| MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 230.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 80.2 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 212.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 35.4 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 88.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 141.6 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 177.0 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 80.2 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 123.9 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 265.5 |
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 |
|---|---|---|---|
| Na3Co2SbO6 (mp-19087) | 0.5045 | 0.000 | 4 |
| Na3Ni2SbO6 (mp-971678) | 0.4859 | 0.000 | 4 |
| Na3Co2SbO6 (mp-561940) | 0.5176 | 0.098 | 4 |
| Li8Mn3CrO12 (mp-765119) | 0.5097 | 0.093 | 4 |
| Li8Mn(FeO4)3 (mp-766973) | 0.5273 | 0.071 | 4 |
| RhN (mp-999263) | 0.1208 | 0.594 | 2 |
| SrO (mp-754282) | 0.0777 | 0.090 | 2 |
| CaTe (mp-569170) | 0.0775 | 0.034 | 2 |
| NdO (mp-754197) | 0.0962 | 0.108 | 2 |
| CrS (mp-523) | 0.1195 | 0.090 | 2 |
| CdInS2 (mp-20519) | 0.1070 | 0.190 | 3 |
| Eu2CaO3 (mp-756336) | 0.1230 | 0.108 | 3 |
| ScAgSe2 (mp-12908) | 0.1486 | 0.000 | 3 |
| LiSnS2 (mp-27683) | 0.0829 | 0.080 | 3 |
| LiTiTe2 (mp-10189) | 0.1068 | 0.008 | 3 |
| Xe (mp-979286) | 0.5392 | 0.006 | 1 |
| Bi (mp-567379) | 0.6139 | 0.047 | 1 |
| Sb (mp-632286) | 0.6326 | 0.062 | 1 |
| Na (mp-999501) | 0.2306 | 0.129 | 1 |
| Te (mp-570459) | 0.6913 | 0.041 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points78 |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv N |
Final Energy/Atom-10.0754 eV |
Corrected Energy-40.3014 eV
-40.3014 eV = -40.3014 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)